(7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide

C29H40N6O3 — CID 130373668

About (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide

(7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide (PubChem CID 130373668) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide.

Molecular Properties

• Compound Name: (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
• PubChem CID: 130373668
• Molecular Formula: C29H40N6O3
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.32
• IUPAC Name: (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
• SMILES: CNC(=O)CCCCC[C@H](NC(O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
• InChI: InChI=1S/C29H40N6O3/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2/h6-9,18-19,23,28,34,37H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)/t23-,28?/m0/s1
• InChIKey: YOBZLHHHGLSTKP-UHFKCPIBSA-N
• XLogP: 3.77
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The IUPAC name of (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide (CID 130373668) is (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide.

What is the SMILES notation for (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The canonical SMILES for (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide is CNC(=O)CCCCC[C@H](NC(O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.

What is the InChIKey of (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The InChIKey is YOBZLHHHGLSTKP-UHFKCPIBSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2/h6-9,18-19,23,28,34,37H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)/t23-,28?/m0/s1.

What are the key properties of (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

(7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide has a molecular weight of 520.68 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide is sourced from PubChem (CID 130373668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).