(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H30N6O — CID 40721952

About (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 40721952) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 40721952
• Molecular Formula: C22H30N6O
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.25
• IUPAC Name: (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: O=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1
• InChI: InChI=1S/C22H30N6O/c29-22(24-17-6-2-1-3-7-17)19-14-27-11-9-16(19)12-18(27)13-28-15-21(25-26-28)20-8-4-5-10-23-20/h4-5,8,10,15-19H,1-3,6-7,9,11-14H2,(H,24,29)/t16-,18-,19+/m1/s1
• InChIKey: RRVYYAJEGIFKDM-QRQLOZEOSA-N
• XLogP: 2.50
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 40721952) is (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1.

What is the InChIKey of (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is RRVYYAJEGIFKDM-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(24-17-6-2-1-3-7-17)19-14-27-11-9-16(19)12-18(27)13-28-15-21(25-26-28)20-8-4-5-10-23-20/h4-5,8,10,15-19H,1-3,6-7,9,11-14H2,(H,24,29)/t16-,18-,19+/m1/s1.

What are the key properties of (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 40721952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).