6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane

C162H190N28O14 — CID 160667355

IUPAC6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane
SMILESC.CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21.CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CC[C@@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.O=C1c2ccc(-c3ncnn3C3CC3)cc2C2(CCC2)CN1C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H35N3O4.C28H31N5O2.2C27H31N5O2.2C25H29N5O2.CH4/c1-2-18-14-31(15-27(33)26-12-19-5-3-4-6-21(19)13-30-26)29(35)24-10-7-20(11-25(18)24)28(34)32-22-8-9-23(32)17-36-16-22;34-25(24-13-18-4-1-2-5-20(18)14-29-24)15-32-16-28(10-3-11-28)23-12-19(6-9-22(23)27(32)35)26-30-17-31-33(26)21-7-8-21;1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20;1-2-17-14-31(15-25(33)24-12-18-5-3-4-6-20(18)13-28-24)27(34)22-10-7-19(11-23(17)22)26-29-16-30-32(26)21-8-9-21;2*1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2;/h3-7,10-11,18,22-23,26-27,30,33H,2,8-9,12-17H2,1H3;1-2,4-6,9,12,17,21,24-25,29,34H,3,7-8,10-11,13-16H2;3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3;3-7,10-11,16-17,21,24-25,28,33H,2,8-9,12-15H2,1H3;2*4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3;1H4/t18?,22?,23?,26-,27?;24-,25+;23-,24+;17?,24-,25+;16-,22+,23+;16-,22+,23-;/m000011./s1
InChIKeyRMMCGZKUKMLYTM-ZOSMEPFISA-N
MW2753.48 g/mol
LogP17.99
Rot. Bonds31

About 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane

6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane (PubChem CID 160667355) has the molecular formula C162H190N28O14 and a molecular weight of 2753.48 g/mol. Its IUPAC name is 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane.

Molecular Properties

Compound Name6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane
PubChem CID160667355
Molecular FormulaC162H190N28O14
Molecular Weight2753.48 g/mol
Exact Mass2751.50
IUPAC Name6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane
SMILESC.CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21.CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CC[C@@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.O=C1c2ccc(-c3ncnn3C3CC3)cc2C2(CCC2)CN1C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C29H35N3O4.C28H31N5O2.2C27H31N5O2.2C25H29N5O2.CH4/c1-2-18-14-31(15-27(33)26-12-19-5-3-4-6-21(19)13-30-26)29(35)24-10-7-20(11-25(18)24)28(34)32-22-8-9-23(32)17-36-16-22;34-25(24-13-18-4-1-2-5-20(18)14-29-24)15-32-16-28(10-3-11-28)23-12-19(6-9-22(23)27(32)35)26-30-17-31-33(26)21-7-8-21;1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20;1-2-17-14-31(15-25(33)24-12-18-5-3-4-6-20(18)13-28-24)27(34)22-10-7-19(11-23(17)22)26-29-16-30-32(26)21-8-9-21;2*1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2;/h3-7,10-11,18,22-23,26-27,30,33H,2,8-9,12-17H2,1H3;1-2,4-6,9,12,17,21,24-25,29,34H,3,7-8,10-11,13-16H2;3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3;3-7,10-11,16-17,21,24-25,28,33H,2,8-9,12-15H2,1H3;2*4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3;1H4/t18?,22?,23?,26-,27?;24-,25+;23-,24+;17?,24-,25+;16-,22+,23+;16-,22+,23-;/m000011./s1
InChIKeyRMMCGZKUKMLYTM-ZOSMEPFISA-N
XLogP17.99
TPSA498.51 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002753.48
LogP ≤ 517.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Analyze 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 155269484
(4R)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 155276687
2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one;2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-[(1R,5S)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 158875604
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927200
(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 155636486
(4S)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298890
7-[(1-acetylpiperidin-4-yl)amino]-4-ethyl-2-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155284908
(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 159421018
4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-7-(piperidin-4-ylamino)-3,4-dihydro-2,6-naphthyridin-1-one
CID 155095275
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927543
8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927187

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane?
The IUPAC name of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane (CID 160667355) is 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane.
What is the SMILES notation for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane?
The canonical SMILES for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane is C.CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3C4CCC3COC4)cc21.CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C3CC3)cc21.CC[C@@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.CC[C@@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(-c3ncnn3C)cc21.O=C1c2ccc(-c3ncnn3C3CC3)cc2C2(CCC2)CN1C[C@@H](O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane?
The InChIKey is RMMCGZKUKMLYTM-ZOSMEPFISA-N. The full InChI is InChI=1S/C29H35N3O4.C28H31N5O2.2C27H31N5O2.2C25H29N5O2.CH4/c1-2-18-14-31(15-27(33)26-12-19-5-3-4-6-21(19)13-30-26)29(35)24-10-7-20(11-25(18)24)28(34)32-22-8-9-23(32)17-36-16-22;34-25(24-13-18-4-1-2-5-20(18)14-29-24)15-32-16-28(10-3-11-28)23-12-19(6-9-22(23)27(32)35)26-30-17-31-33(26)21-7-8-21;1-27(2)15-31(14-24(33)23-12-17-5-3-4-6-19(17)13-28-23)26(34)21-10-7-18(11-22(21)27)25-29-16-30-32(25)20-8-9-20;1-2-17-14-31(15-25(33)24-12-18-5-3-4-6-20(18)13-28-24)27(34)22-10-7-19(11-23(17)22)26-29-16-30-32(26)21-8-9-21;2*1-3-16-13-30(14-23(31)22-11-17-6-4-5-7-19(17)12-26-22)25(32)20-9-8-18(10-21(16)20)24-27-15-28-29(24)2;/h3-7,10-11,18,22-23,26-27,30,33H,2,8-9,12-17H2,1H3;1-2,4-6,9,12,17,21,24-25,29,34H,3,7-8,10-11,13-16H2;3-7,10-11,16,20,23-24,28,33H,8-9,12-15H2,1-2H3;3-7,10-11,16-17,21,24-25,28,33H,2,8-9,12-15H2,1H3;2*4-10,15-16,22-23,26,31H,3,11-14H2,1-2H3;1H4/t18?,22?,23?,26-,27?;24-,25+;23-,24+;17?,24-,25+;16-,22+,23+;16-,22+,23-;/m000011./s1.
What are the key properties of 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane?
6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane has a molecular weight of 2753.48 g/mol, XLogP of 17.99, 31 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-1,2,4-triazol-3-yl)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4,4-dimethyl-3H-isoquinolin-1-one;6-(2-cyclopropyl-1,2,4-triazol-3-yl)-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one;(4S)-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;(4S)-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(2-methyl-1,2,4-triazol-3-yl)-3,4-dihydroisoquinolin-1-one;4-ethyl-2-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;methane is sourced from PubChem (CID 160667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).