2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C27H32ClN5O3 — CID 134145375

About 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 134145375) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 134145375
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: CC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C27H32ClN5O3/c1-16-5-7-17(8-6-16)15-33-25-20(31-27(33)32-9-10-36-23-4-2-3-22(23)32)12-21(26(34)35)30-24(25)18-11-19(28)14-29-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,34,35)/t16?,17?,22-,23-/m0/s1
• InChIKey: HAKYMIJCPMLLKV-HFWVJFOYSA-N
• XLogP: 5.43
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 134145375) is 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is CC1CCC(Cn2c(N3CCO[C@H]4CCC[C@@H]43)nc3cc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is HAKYMIJCPMLLKV-HFWVJFOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-16-5-7-17(8-6-16)15-33-25-20(31-27(33)32-9-10-36-23-4-2-3-22(23)32)12-21(26(34)35)30-24(25)18-11-19(28)14-29-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,34,35)/t16?,17?,22-,23-/m0/s1.

What are the key properties of 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 510.04 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 134145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).