N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

C44H44ClN5O5 — CID 168969374

About N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide

N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969374) has the molecular formula C44H44ClN5O5 and a molecular weight of 758.32 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 168969374
• Molecular Formula: C44H44ClN5O5
• Molecular Weight: 758.32 g/mol
• Exact Mass: 757.30
• IUPAC Name: N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N(Cc3ccccc3OC)c3ccc(Cl)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1C#N
• InChI: InChI=1S/C44H44ClN5O5/c1-29-37(43(51)49(35-15-13-34(45)14-16-35)27-32-11-7-8-12-41(32)53-3)23-40(47(29)2)38-24-42(54-4)33(25-46)22-39(38)44(52)50-26-31-10-6-5-9-30(31)21-36(50)28-48-17-19-55-20-18-48/h5-16,22-24,36H,17-21,26-28H2,1-4H3/t36-/m0/s1
• InChIKey: GINJAGUBISJHLJ-BHVANESWSA-N
• XLogP: 7.29
• TPSA: 100.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.32
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide (CID 168969374) is N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is COc1cc(-c2cc(C(=O)N(Cc3ccccc3OC)c3ccc(Cl)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1C#N.

What is the InChIKey of N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is GINJAGUBISJHLJ-BHVANESWSA-N. The full InChI is InChI=1S/C44H44ClN5O5/c1-29-37(43(51)49(35-15-13-34(45)14-16-35)27-32-11-7-8-12-41(32)53-3)23-40(47(29)2)38-24-42(54-4)33(25-46)22-39(38)44(52)50-26-31-10-6-5-9-30(31)21-36(50)28-48-17-19-55-20-18-48/h5-16,22-24,36H,17-21,26-28H2,1-4H3/t36-/m0/s1.

What are the key properties of N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide?

N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 758.32 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-[4-cyano-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(2-methoxyphenyl)methyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).