3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C35H39ClN8O3 — CID 137153969

About 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137153969) has the molecular formula C35H39ClN8O3 and a molecular weight of 655.20 g/mol. Its IUPAC name is 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137153969
• Molecular Formula: C35H39ClN8O3
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.28
• IUPAC Name: 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCOC4CN(Cc5ccccc5)CCC43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C35H39ClN8O3/c1-22-7-9-24(10-8-22)20-44-32-27(16-28(33-40-35(45)47-41-33)38-31(32)25-15-26(36)18-37-17-25)39-34(44)43-13-14-46-30-21-42(12-11-29(30)43)19-23-5-3-2-4-6-23/h2-6,15-18,22,24,29-30H,7-14,19-21H2,1H3,(H,40,41,45)
• InChIKey: PDFUVLMSDRPILV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 118.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 137153969) is 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCOC4CN(Cc5ccccc5)CCC43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PDFUVLMSDRPILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN8O3/c1-22-7-9-24(10-8-22)20-44-32-27(16-28(33-40-35(45)47-41-33)38-31(32)25-15-26(36)18-37-17-25)39-34(44)43-13-14-46-30-21-42(12-11-29(30)43)19-23-5-3-2-4-6-23/h2-6,15-18,22,24,29-30H,7-14,19-21H2,1H3,(H,40,41,45).

What are the key properties of 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 655.20 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137153969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).