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

C29H33ClN6O4 — CID 137093556

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

3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137093556) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137093556
• Molecular Formula: C29H33ClN6O4
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.23
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=CC1CCC(Cn2c(C(OCCOC)C3CC3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C29H33ClN6O4/c1-3-17-4-6-18(7-5-17)16-36-25-22(33-28(36)26(19-8-9-19)39-11-10-38-2)13-23(27-34-29(37)40-35-27)32-24(25)20-12-21(30)15-31-14-20/h3,12-15,17-19,26H,1,4-11,16H2,2H3,(H,34,35,37)
• InChIKey: ZUFDGLRDKMXQET-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 120.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 137093556) is 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]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)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is C=CC1CCC(Cn2c(C(OCCOC)C3CC3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

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

The InChIKey is ZUFDGLRDKMXQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-3-17-4-6-18(7-5-17)16-36-25-22(33-28(36)26(19-8-9-19)39-11-10-38-2)13-23(27-34-29(37)40-35-27)32-24(25)20-12-21(30)15-31-14-20/h3,12-15,17-19,26H,1,4-11,16H2,2H3,(H,34,35,37).

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

3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 565.07 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(2-methoxyethoxy)methyl]-3-[(4-ethenylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137093556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).