5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C44H46N7O6- — CID 170204445

IUPAC5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(N([O-])O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc3[nH]ncc3c2)c1C
InChIInChI=1S/C44H46N7O6/c1-28-31(10-7-11-42(28)56-4)25-49(34-13-15-40-33(21-34)24-45-46-40)44(53)38-23-41(47(3)29(38)2)39-22-35(51(54)55)12-14-37(39)43(52)50-26-32-9-6-5-8-30(32)20-36(50)27-48-16-18-57-19-17-48/h5-15,21-24,36,54H,16-20,25-27H2,1-4H3,(H,45,46)/q-1/t36-/m0/s1
InChIKeyCQVZQQBSJIJLJO-BHVANESWSA-N
MW768.89 g/mol
LogP6.63
Rot. Bonds10

About 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 170204445) has the molecular formula C44H46N7O6- and a molecular weight of 768.89 g/mol. Its IUPAC name is 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
PubChem CID170204445
Molecular FormulaC44H46N7O6-
Molecular Weight768.89 g/mol
Exact Mass768.35
IUPAC Name5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(N([O-])O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc3[nH]ncc3c2)c1C
InChIInChI=1S/C44H46N7O6/c1-28-31(10-7-11-42(28)56-4)25-49(34-13-15-40-33(21-34)24-45-46-40)44(53)38-23-41(47(3)29(38)2)39-22-35(51(54)55)12-14-37(39)43(52)50-26-32-9-6-5-8-30(32)20-36(50)27-48-16-18-57-19-17-48/h5-15,21-24,36,54H,16-20,25-27H2,1-4H3,(H,45,46)/q-1/t36-/m0/s1
InChIKeyCQVZQQBSJIJLJO-BHVANESWSA-N
XLogP6.63
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.89
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 170204445) is 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(N([O-])O)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc3[nH]ncc3c2)c1C.
What is the InChIKey of 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is CQVZQQBSJIJLJO-BHVANESWSA-N. The full InChI is InChI=1S/C44H46N7O6/c1-28-31(10-7-11-42(28)56-4)25-49(34-13-15-40-33(21-34)24-45-46-40)44(53)38-23-41(47(3)29(38)2)39-22-35(51(54)55)12-14-37(39)43(52)50-26-32-9-6-5-8-30(32)20-36(50)27-48-16-18-57-19-17-48/h5-15,21-24,36,54H,16-20,25-27H2,1-4H3,(H,45,46)/q-1/t36-/m0/s1.
What are the key properties of 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?
5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 768.89 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[hydroxy(oxido)amino]-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indazol-5-yl)-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 170204445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).