N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide

C30H36N2O4 — CID 122169743

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 122169743) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide
• PubChem CID: 122169743
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide
• SMILES: COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
• InChI: InChI=1S/C30H36N2O4/c1-35-18-8-17-32(21-25-12-7-16-31-15-5-4-13-27(25)31)29(33)24-11-6-10-22(19-24)26-20-23-9-2-3-14-28(23)36-30(26)34/h2-3,6,9-11,14,19-20,25,27H,4-5,7-8,12-13,15-18,21H2,1H3/t25-,27+/m0/s1
• InChIKey: IUDVXYQJJQZBOH-AHKZPQOWSA-N
• XLogP: 5.20
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide?

The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide (CID 122169743) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide.

What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide?

The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.

What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide?

The InChIKey is IUDVXYQJJQZBOH-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-35-18-8-17-32(21-25-12-7-16-31-15-5-4-13-27(25)31)29(33)24-11-6-10-22(19-24)26-20-23-9-2-3-14-28(23)36-30(26)34/h2-3,6,9-11,14,19-20,25,27H,4-5,7-8,12-13,15-18,21H2,1H3/t25-,27+/m0/s1.

What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide?

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 488.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 122169743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).