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

C36H39ClN8O5 — CID 136640318

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

(4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid (PubChem CID 136640318) has the molecular formula C36H39ClN8O5 and a molecular weight of 699.21 g/mol. Its IUPAC name is (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid
• PubChem CID: 136640318
• Molecular Formula: C36H39ClN8O5
• Molecular Weight: 699.21 g/mol
• Exact Mass: 698.27
• IUPAC Name: (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid
• SMILES: CC1CCC(Cn2c(N3C(Cc4ccccc4)CO[C@@H]4CN(C(=O)O)CC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C36H39ClN8O5/c1-21-7-9-23(10-8-21)18-44-32-27(15-28(33-41-35(46)50-42-33)39-31(32)24-14-25(37)17-38-16-24)40-34(44)45-26(13-22-5-3-2-4-6-22)20-49-30-19-43(36(47)48)12-11-29(30)45/h2-6,14-17,21,23,26,29-30H,7-13,18-20H2,1H3,(H,47,48)(H,41,42,46)/t21?,23?,26?,29-,30-/m1/s1
• InChIKey: CEISKWIIDBWQFU-JCWHNJQCSA-N
• XLogP: 5.89
• TPSA: 155.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.21
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid (CID 136640318) is (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid.

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

The canonical SMILES for (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid is CC1CCC(Cn2c(N3C(Cc4ccccc4)CO[C@@H]4CN(C(=O)O)CC[C@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

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

The InChIKey is CEISKWIIDBWQFU-JCWHNJQCSA-N. The full InChI is InChI=1S/C36H39ClN8O5/c1-21-7-9-23(10-8-21)18-44-32-27(15-28(33-41-35(46)50-42-33)39-31(32)24-14-25(37)17-38-16-24)40-34(44)45-26(13-22-5-3-2-4-6-22)20-49-30-19-43(36(47)48)12-11-29(30)45/h2-6,14-17,21,23,26,29-30H,7-13,18-20H2,1H3,(H,47,48)(H,41,42,46)/t21?,23?,26?,29-,30-/m1/s1.

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

(4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid has a molecular weight of 699.21 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-2-benzyl-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylic acid is sourced from PubChem (CID 136640318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).