2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile

C37H44N8O4 — CID 134586684

About 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile

2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile (PubChem CID 134586684) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile
• PubChem CID: 134586684
• Molecular Formula: C37H44N8O4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.35
• IUPAC Name: 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile
• SMILES: COCCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCCC(n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc43)C2)CC1
• InChI: InChI=1S/C37H44N8O4/c1-37(2,43-20-18-41(19-21-43)22-23-48-3)24-27(25-38)35(46)42-17-7-8-29(26-42)44-32-15-16-40-34(39)33(32)45(36(44)47)28-11-13-31(14-12-28)49-30-9-5-4-6-10-30/h4-6,9-16,24,29H,7-8,17-23,26H2,1-3H3,(H2,39,40)
• InChIKey: YWWOJBKMVCCPPD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile?

The IUPAC name of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile (CID 134586684) is 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile.

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

The canonical SMILES for 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile is COCCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCCC(n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc43)C2)CC1.

What is the InChIKey of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile?

The InChIKey is YWWOJBKMVCCPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-37(2,43-20-18-41(19-21-43)22-23-48-3)24-27(25-38)35(46)42-17-7-8-29(26-42)44-32-15-16-40-34(39)33(32)45(36(44)47)28-11-13-31(14-12-28)49-30-9-5-4-6-10-30/h4-6,9-16,24,29H,7-8,17-23,26H2,1-3H3,(H2,39,40).

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

2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile has a molecular weight of 664.81 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 134586684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).