3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C30H25ClN6O2 — CID 137085487

About 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137085487) has the molecular formula C30H25ClN6O2 and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137085487
• Molecular Formula: C30H25ClN6O2
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C#CC1CCC(Cn2c(C(=C)c3ccccc3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H25ClN6O2/c1-3-19-9-11-20(12-10-19)17-37-27-24(34-29(37)18(2)21-7-5-4-6-8-21)14-25(28-35-30(38)39-36-28)33-26(27)22-13-23(31)16-32-15-22/h1,4-8,13-16,19-20H,2,9-12,17H2,(H,35,36,38)
• InChIKey: IPUBFYRZTMZCOT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 137085487) is 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is C#CC1CCC(Cn2c(C(=C)c3ccccc3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is IPUBFYRZTMZCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-3-19-9-11-20(12-10-19)17-37-27-24(34-29(37)18(2)21-7-5-4-6-8-21)14-25(28-35-30(38)39-36-28)33-26(27)22-13-23(31)16-32-15-22/h1,4-8,13-16,19-20H,2,9-12,17H2,(H,35,36,38).

What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 537.02 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-3-pyridinyl)-3-[(4-ethynylcyclohexyl)methyl]-2-(1-phenylethenyl)imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137085487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).