4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

C35H39ClN6O2 — CID 177353261

About 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide

4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 177353261) has the molecular formula C35H39ClN6O2 and a molecular weight of 611.19 g/mol. Its IUPAC name is 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 177353261
• Molecular Formula: C35H39ClN6O2
• Molecular Weight: 611.19 g/mol
• Exact Mass: 610.28
• IUPAC Name: 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
• SMILES: CN(C)C(=O)C1=CC=C(C2CCN(Cc3cc4c(-n5ccc(NCc6ccc(Cl)cc6)cc5=O)ccnc4n3C)CC2)CC1
• InChI: InChI=1S/C35H39ClN6O2/c1-39(2)35(44)27-8-6-25(7-9-27)26-13-17-41(18-14-26)23-30-21-31-32(12-16-37-34(31)40(30)3)42-19-15-29(20-33(42)43)38-22-24-4-10-28(36)11-5-24/h4-6,8,10-12,15-16,19-21,26,38H,7,9,13-14,17-18,22-23H2,1-3H3
• InChIKey: NGOBCACYMIGYKM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide (CID 177353261) is 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is CN(C)C(=O)C1=CC=C(C2CCN(Cc3cc4c(-n5ccc(NCc6ccc(Cl)cc6)cc5=O)ccnc4n3C)CC2)CC1.

What is the InChIKey of 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

The InChIKey is NGOBCACYMIGYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN6O2/c1-39(2)35(44)27-8-6-25(7-9-27)26-13-17-41(18-14-26)23-30-21-31-32(12-16-37-34(31)40(30)3)42-19-15-29(20-33(42)43)38-22-24-4-10-28(36)11-5-24/h4-6,8,10-12,15-16,19-21,26,38H,7,9,13-14,17-18,22-23H2,1-3H3.

What are the key properties of 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide?

4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 611.19 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[4-[(4-chlorophenyl)methylamino]-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 177353261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).