(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C27H28Cl2N4O4S2 — CID 118421505

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2nccs2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N4O4S2/c1-39(36,37)32-21-8-4-5-9-22(21)33-25(19-11-10-16(28)14-20(19)29)24(17-6-2-3-7-18(17)27(33)35)26(34)31-15-23-30-12-13-38-23/h2-3,6-7,10-14,21-22,24-25,32H,4-5,8-9,15H2,1H3,(H,31,34)/t21-,22-,24+,25-/m0/s1
InChIKeyPIAFSWWQWTXKBR-HFOXQMJASA-N
MW607.59 g/mol
LogP4.91
Rot. Bonds7

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118421505) has the molecular formula C27H28Cl2N4O4S2 and a molecular weight of 607.59 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID118421505
Molecular FormulaC27H28Cl2N4O4S2
Molecular Weight607.59 g/mol
Exact Mass606.09
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2nccs2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N4O4S2/c1-39(36,37)32-21-8-4-5-9-22(21)33-25(19-11-10-16(28)14-20(19)29)24(17-6-2-3-7-18(17)27(33)35)26(34)31-15-23-30-12-13-38-23/h2-3,6-7,10-14,21-22,24-25,32H,4-5,8-9,15H2,1H3,(H,31,34)/t21-,22-,24+,25-/m0/s1
InChIKeyPIAFSWWQWTXKBR-HFOXQMJASA-N
XLogP4.91
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridazin-4-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478252
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 137390339
5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 59478607
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478207
ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 137390246
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850013
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethoxy)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479117
(3R,4R)-N-[(6-acetamido-2-pyridinyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118358372
(3R,4R)-3-(2,4-dichlorophenyl)-N-(2-indazol-2-ylethyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137389810
2-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]-3,4-dihydropyrazole-5-carboxylic acid
CID 70850037
(3R,4R)-N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 130193284

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 118421505) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCc2nccs2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PIAFSWWQWTXKBR-HFOXQMJASA-N. The full InChI is InChI=1S/C27H28Cl2N4O4S2/c1-39(36,37)32-21-8-4-5-9-22(21)33-25(19-11-10-16(28)14-20(19)29)24(17-6-2-3-7-18(17)27(33)35)26(34)31-15-23-30-12-13-38-23/h2-3,6-7,10-14,21-22,24-25,32H,4-5,8-9,15H2,1H3,(H,31,34)/t21-,22-,24+,25-/m0/s1.
What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 607.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118421505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).