3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

C27H25ClN4O4 — CID 129031905

About 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031905) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129031905
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cnccc32)C1
• InChI: InChI=1S/C27H25ClN4O4/c1-3-25(33)30-15-5-6-19(17-30)32-21-13-14-29-16-22(21)31(27(32)34)18-9-11-20(12-10-18)36-24-8-4-7-23(35-2)26(24)28/h3-4,7-14,16,19H,1,5-6,15,17H2,2H3/t19-/m0/s1
• InChIKey: KTLQJKMUOBDPCE-IBGZPJMESA-N
• XLogP: 4.99
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031905) is 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cnccc32)C1.

What is the InChIKey of 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is KTLQJKMUOBDPCE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-3-25(33)30-15-5-6-19(17-30)32-21-13-14-29-16-22(21)31(27(32)34)18-9-11-20(12-10-18)36-24-8-4-7-23(35-2)26(24)28/h3-4,7-14,16,19H,1,5-6,15,17H2,2H3/t19-/m0/s1.

What are the key properties of 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 504.97 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).