5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

C51H53FN4O6 — CID 168969649

IUPAC5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(Cc3cccc(OC)c3C)c3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1F
InChIInChI=1S/C51H53FN4O6/c1-34-38(16-11-17-48(34)59-4)30-55(40-18-20-42(21-19-40)62-33-36-12-7-6-8-13-36)50(57)43-28-47(53(3)35(43)2)44-27-46(52)49(60-5)29-45(44)51(58)56-31-39-15-10-9-14-37(39)26-41(56)32-54-22-24-61-25-23-54/h6-21,27-29,41H,22-26,30-33H2,1-5H3/t41-/m0/s1
InChIKeyZMBCDKDVDNKMTO-RWYGWLOXSA-N
MW837.00 g/mol
LogP8.79
Rot. Bonds13

About 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (PubChem CID 168969649) has the molecular formula C51H53FN4O6 and a molecular weight of 837.00 g/mol. Its IUPAC name is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
PubChem CID168969649
Molecular FormulaC51H53FN4O6
Molecular Weight837.00 g/mol
Exact Mass836.39
IUPAC Name5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(Cc3cccc(OC)c3C)c3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1F
InChIInChI=1S/C51H53FN4O6/c1-34-38(16-11-17-48(34)59-4)30-55(40-18-20-42(21-19-40)62-33-36-12-7-6-8-13-36)50(57)43-28-47(53(3)35(43)2)44-27-46(52)49(60-5)29-45(44)51(58)56-31-39-15-10-9-14-37(39)26-41(56)32-54-22-24-61-25-23-54/h6-21,27-29,41H,22-26,30-33H2,1-5H3/t41-/m0/s1
InChIKeyZMBCDKDVDNKMTO-RWYGWLOXSA-N
XLogP8.79
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (CID 168969649) is 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(-c2cc(C(=O)N(Cc3cccc(OC)c3C)c3ccc(OCc4ccccc4)cc3)c(C)n2C)cc1F.
What is the InChIKey of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The InChIKey is ZMBCDKDVDNKMTO-RWYGWLOXSA-N. The full InChI is InChI=1S/C51H53FN4O6/c1-34-38(16-11-17-48(34)59-4)30-55(40-18-20-42(21-19-40)62-33-36-12-7-6-8-13-36)50(57)43-28-47(53(3)35(43)2)44-27-46(52)49(60-5)29-45(44)51(58)56-31-39-15-10-9-14-37(39)26-41(56)32-54-22-24-61-25-23-54/h6-21,27-29,41H,22-26,30-33H2,1-5H3/t41-/m0/s1.
What are the key properties of 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 837.00 g/mol, XLogP of 8.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 168969649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).