N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C30H32N4O3 — CID 67404128

About N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 67404128) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 67404128
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: Cc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)ccc2c1OCC2
• InChI: InChI=1S/C30H32N4O3/c1-19-26(11-7-21-13-14-37-28(19)21)30(36)33-23-15-24-9-10-25(16-23)34(24)27-12-8-22(18-31-27)29(35)32-17-20-5-3-2-4-6-20/h2-8,11-12,18,23-25H,9-10,13-17H2,1H3,(H,32,35)(H,33,36)/t23?,24-,25+
• InChIKey: NDIHSBUZVXTMDW-QILAJZQNSA-N
• XLogP: 4.18
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The IUPAC name of N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 67404128) is N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The canonical SMILES for N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is Cc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)ccc2c1OCC2.

What is the InChIKey of N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The InChIKey is NDIHSBUZVXTMDW-QILAJZQNSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-19-26(11-7-21-13-14-37-28(19)21)30(36)33-23-15-24-9-10-25(16-23)34(24)27-12-8-22(18-31-27)29(35)32-17-20-5-3-2-4-6-20/h2-8,11-12,18,23-25H,9-10,13-17H2,1H3,(H,32,35)(H,33,36)/t23?,24-,25+.

What are the key properties of N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67404128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).