2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile

C32H28N6O4S — CID 175559202

About 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile (PubChem CID 175559202) has the molecular formula C32H28N6O4S and a molecular weight of 592.68 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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile
• PubChem CID: 175559202
• Molecular Formula: C32H28N6O4S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile
• SMILES: N#CC(=CC1=CC[S@@](=O)C=C1)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
• InChI: InChI=1S/C32H28N6O4S/c33-20-23(19-22-13-17-43(41)18-14-22)31(39)36-16-4-5-25(21-36)37-28-12-15-35-30(34)29(28)38(32(37)40)24-8-10-27(11-9-24)42-26-6-2-1-3-7-26/h1-3,6-15,17,19,25H,4-5,16,18,21H2,(H2,34,35)/t25-,43+/m1/s1
• InChIKey: VXOWNYONAVSTLV-ZBKGWTFESA-N
• XLogP: 4.38
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile (CID 175559202) is 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile is N#CC(=CC1=CC[S@@](=O)C=C1)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1.

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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile?

The InChIKey is VXOWNYONAVSTLV-ZBKGWTFESA-N. The full InChI is InChI=1S/C32H28N6O4S/c33-20-23(19-22-13-17-43(41)18-14-22)31(39)36-16-4-5-25(21-36)37-28-12-15-35-30(34)29(28)38(32(37)40)24-8-10-27(11-9-24)42-26-6-2-1-3-7-26/h1-3,6-15,17,19,25H,4-5,16,18,21H2,(H2,34,35)/t25-,43+/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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile?

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile has a molecular weight of 592.68 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3-[(1R)-1-oxo-2H-thiopyran-4-yl]prop-2-enenitrile is sourced from PubChem (CID 175559202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).