2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile

C36H40N8O4 — CID 140876731

About 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile (PubChem CID 140876731) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile
• PubChem CID: 140876731
• Molecular Formula: C36H40N8O4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.32
• IUPAC Name: 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile
• SMILES: CN1CCN(C(=O)C(C)(C)C=C(C#N)C(=O)N2CCC[C@@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc43)C2)CC1
• InChI: InChI=1S/C36H40N8O4/c1-36(2,34(46)41-20-18-40(3)19-21-41)22-25(23-37)33(45)42-17-7-8-27(24-42)43-30-15-16-39-32(38)31(30)44(35(43)47)26-11-13-29(14-12-26)48-28-9-5-4-6-10-28/h4-6,9-16,22,27H,7-8,17-21,24H2,1-3H3,(H2,38,39)/t27-/m1/s1
• InChIKey: PNHPKFKYHAXPQZ-HHHXNRCGSA-N
• XLogP: 3.98
• TPSA: 142.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile?

The IUPAC name of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile (CID 140876731) is 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile.

What is the SMILES notation for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile?

The canonical SMILES for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile is CN1CCN(C(=O)C(C)(C)C=C(C#N)C(=O)N2CCC[C@@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc43)C2)CC1.

What is the InChIKey of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile?

The InChIKey is PNHPKFKYHAXPQZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-36(2,34(46)41-20-18-40(3)19-21-41)22-25(23-37)33(45)42-17-7-8-27(24-42)43-30-15-16-39-32(38)31(30)44(35(43)47)26-11-13-29(14-12-26)48-28-9-5-4-6-10-28/h4-6,9-16,22,27H,7-8,17-21,24H2,1-3H3,(H2,38,39)/t27-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile?

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile has a molecular weight of 648.77 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxopent-2-enenitrile is sourced from PubChem (CID 140876731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).