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

C37H39N5O4 — CID 168969645

IUPAC5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3ccc(C)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1C#N
InChIInChI=1S/C37H39N5O4/c1-24-9-11-29(12-10-24)39-36(43)31-19-34(40(3)25(31)2)32-20-35(45-4)28(21-38)18-33(32)37(44)42-22-27-8-6-5-7-26(27)17-30(42)23-41-13-15-46-16-14-41/h5-12,18-20,30H,13-17,22-23H2,1-4H3,(H,39,43)/t30-/m0/s1
InChIKeyCJTWMZUWHDYPGK-PMERELPUSA-N
MW617.75 g/mol
LogP5.34
Rot. Bonds7

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

5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide (PubChem CID 168969645) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
PubChem CID168969645
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3ccc(C)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1C#N
InChIInChI=1S/C37H39N5O4/c1-24-9-11-29(12-10-24)39-36(43)31-19-34(40(3)25(31)2)32-20-35(45-4)28(21-38)18-33(32)37(44)42-22-27-8-6-5-7-26(27)17-30(42)23-41-13-15-46-16-14-41/h5-12,18-20,30H,13-17,22-23H2,1-4H3,(H,39,43)/t30-/m0/s1
InChIKeyCJTWMZUWHDYPGK-PMERELPUSA-N
XLogP5.34
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide (CID 168969645) is 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide is COc1cc(-c2cc(C(=O)Nc3ccc(C)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1C#N.
What is the InChIKey of 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide?
The InChIKey is CJTWMZUWHDYPGK-PMERELPUSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-24-9-11-29(12-10-24)39-36(43)31-19-34(40(3)25(31)2)32-20-35(45-4)28(21-38)18-33(32)37(44)42-22-27-8-6-5-7-26(27)17-30(42)23-41-13-15-46-16-14-41/h5-12,18-20,30H,13-17,22-23H2,1-4H3,(H,39,43)/t30-/m0/s1.
What are the key properties of 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide?
5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 168969645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).