3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C31H41N7O4 — CID 146878792

About 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 146878792) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 146878792
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COc1c(-c2noc(=O)[nH]2)nc(C2C=C(C)C=NC2C)c2c1nc(N1CCO[C@@H]3CCC[C@H]31)n2CC1CCC(C)CC1
• InChI: InChI=1S/C31H41N7O4/c1-17-8-10-20(11-9-17)16-38-27-24(21-14-18(2)15-32-19(21)3)33-26(29-35-31(39)42-36-29)28(40-4)25(27)34-30(38)37-12-13-41-23-7-5-6-22(23)37/h14-15,17,19-23H,5-13,16H2,1-4H3,(H,35,36,39)/t17?,19?,20?,21?,22-,23-/m1/s1
• InChIKey: SRFOKTLXSGCLHG-ORFZOMJTSA-N
• XLogP: 4.87
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 146878792) is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-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-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is COc1c(-c2noc(=O)[nH]2)nc(C2C=C(C)C=NC2C)c2c1nc(N1CCO[C@@H]3CCC[C@H]31)n2CC1CCC(C)CC1.

What is the InChIKey of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is SRFOKTLXSGCLHG-ORFZOMJTSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-17-8-10-20(11-9-17)16-38-27-24(21-14-18(2)15-32-19(21)3)33-26(29-35-31(39)42-36-29)28(40-4)25(27)34-30(38)37-12-13-41-23-7-5-6-22(23)37/h14-15,17,19-23H,5-13,16H2,1-4H3,(H,35,36,39)/t17?,19?,20?,21?,22-,23-/m1/s1.

What are the key properties of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 575.71 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(2,5-dimethyl-2,3-dihydropyridin-3-yl)-7-methoxy-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146878792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).