tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C61H76N8O14 — CID 175866562

IUPACtert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1.Cn1nccc1COc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1ccc(C(=O)N3CCOCC3)cc1)C2
InChIInChI=1S/C33H41N5O7.C28H35N3O7/c1-33(2,3)45-32(42)38-20-25-17-27(44-21-26-11-12-35-36(26)4)10-9-24(25)18-28(38)29(39)19-34-30(40)22-5-7-23(8-6-22)31(41)37-13-15-43-16-14-37;1-28(2,3)38-27(36)31-17-21-14-22(32)9-8-20(21)15-23(31)24(33)16-29-25(34)18-4-6-19(7-5-18)26(35)30-10-12-37-13-11-30/h5-12,17,28-29,39H,13-16,18-21H2,1-4H3,(H,34,40);4-9,14,23-24,32-33H,10-13,15-17H2,1-3H3,(H,29,34)/t28-,29+;23-,24+/m00/s1
InChIKeyPLBVBFDTDIKMCL-CATLHZDSSA-N
MW1145.32 g/mol
LogP5.24
Rot. Bonds13

About tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175866562) has the molecular formula C61H76N8O14 and a molecular weight of 1145.32 g/mol. Its IUPAC name is tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175866562
Molecular FormulaC61H76N8O14
Molecular Weight1145.32 g/mol
Exact Mass1144.55
IUPAC Nametert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1.Cn1nccc1COc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1ccc(C(=O)N3CCOCC3)cc1)C2
InChIInChI=1S/C33H41N5O7.C28H35N3O7/c1-33(2,3)45-32(42)38-20-25-17-27(44-21-26-11-12-35-36(26)4)10-9-24(25)18-28(38)29(39)19-34-30(40)22-5-7-23(8-6-22)31(41)37-13-15-43-16-14-37;1-28(2,3)38-27(36)31-17-21-14-22(32)9-8-20(21)15-23(31)24(33)16-29-25(34)18-4-6-19(7-5-18)26(35)30-10-12-37-13-11-30/h5-12,17,28-29,39H,13-16,18-21H2,1-4H3,(H,34,40);4-9,14,23-24,32-33H,10-13,15-17H2,1-3H3,(H,29,34)/t28-,29+;23-,24+/m00/s1
InChIKeyPLBVBFDTDIKMCL-CATLHZDSSA-N
XLogP5.24
TPSA264.10 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.32
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362581
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-(spiro[3.3]heptan-2-ylamino)pyridine-4-carbonyl]amino]ethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362403
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[(3-pyridin-2-ylbenzoyl)amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362620
tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175866531
tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362567
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
tert-butyl (3S)-3-[(1R)-2-[[3-[(1-acetylazetidin-3-yl)amino]-5-piperidin-1-ylbenzoyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362520
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-[methyl(propyl)amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 175866530
(3S)-3-[(1R)-1-hydroxy-2-[[2-[(1-methoxycarbonylpiperidin-4-yl)amino]pyridine-4-carbonyl]amino]ethyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130405967
2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672362

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175866562) is tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1[C@H](O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1.Cn1nccc1COc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1ccc(C(=O)N3CCOCC3)cc1)C2.
What is the InChIKey of tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PLBVBFDTDIKMCL-CATLHZDSSA-N. The full InChI is InChI=1S/C33H41N5O7.C28H35N3O7/c1-33(2,3)45-32(42)38-20-25-17-27(44-21-26-11-12-35-36(26)4)10-9-24(25)18-28(38)29(39)19-34-30(40)22-5-7-23(8-6-22)31(41)37-13-15-43-16-14-37;1-28(2,3)38-27(36)31-17-21-14-22(32)9-8-20(21)15-23(31)24(33)16-29-25(34)18-4-6-19(7-5-18)26(35)30-10-12-37-13-11-30/h5-12,17,28-29,39H,13-16,18-21H2,1-4H3,(H,34,40);4-9,14,23-24,32-33H,10-13,15-17H2,1-3H3,(H,29,34)/t28-,29+;23-,24+/m00/s1.
What are the key properties of tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1145.32 g/mol, XLogP of 5.24, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-7-hydroxy-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-[(1R)-1-hydroxy-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]ethyl]-7-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175866562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).