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

C35H38ClN5O4 — CID 168969413

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

5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 168969413) has the molecular formula C35H38ClN5O4 and a molecular weight of 628.17 g/mol. Its IUPAC name is 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 168969413
• Molecular Formula: C35H38ClN5O4
• Molecular Weight: 628.17 g/mol
• Exact Mass: 627.26
• IUPAC Name: 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1N
• InChI: InChI=1S/C35H38ClN5O4/c1-22-28(34(42)38-26-10-8-25(36)9-11-26)18-32(39(22)2)29-19-33(44-3)31(37)17-30(29)35(43)41-20-24-7-5-4-6-23(24)16-27(41)21-40-12-14-45-15-13-40/h4-11,17-19,27H,12-16,20-21,37H2,1-3H3,(H,38,42)/t27-/m0/s1
• InChIKey: OVTMUYDPNGYMHS-MHZLTWQESA-N
• XLogP: 5.40
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.17
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 168969413) is 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide.

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

The canonical SMILES for 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide is COc1cc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c(C)n2C)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)cc1N.

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

The InChIKey is OVTMUYDPNGYMHS-MHZLTWQESA-N. The full InChI is InChI=1S/C35H38ClN5O4/c1-22-28(34(42)38-26-10-8-25(36)9-11-26)18-32(39(22)2)29-19-33(44-3)31(37)17-30(29)35(43)41-20-24-7-5-4-6-23(24)16-27(41)21-40-12-14-45-15-13-40/h4-11,17-19,27H,12-16,20-21,37H2,1-3H3,(H,38,42)/t27-/m0/s1.

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

5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 628.17 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-methoxy-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 168969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).