N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide

C31H38N4O3 — CID 110207634

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide (PubChem CID 110207634) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide.

Molecular Properties

• Compound Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
• PubChem CID: 110207634
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NC[C@@H]1CCCN2CCCC[C@H]12
• InChI: InChI=1S/C31H38N4O3/c36-28(32-21-22-11-10-19-33-18-9-7-15-26(22)33)17-2-1-8-20-34-29-23-12-3-4-13-24(23)31(38)35(29)27-16-6-5-14-25(27)30(34)37/h3-6,12-14,16,22,26,29H,1-2,7-11,15,17-21H2,(H,32,36)/t22-,26+,29?/m0/s1
• InChIKey: LZCHDIAUDKCJSX-KLDUMMKMSA-N
• XLogP: 4.74
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide (CID 110207634) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide.

What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NC[C@@H]1CCCN2CCCC[C@H]12.

What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The InChIKey is LZCHDIAUDKCJSX-KLDUMMKMSA-N. The full InChI is InChI=1S/C31H38N4O3/c36-28(32-21-22-11-10-19-33-18-9-7-15-26(22)33)17-2-1-8-20-34-29-23-12-3-4-13-24(23)31(38)35(29)27-16-6-5-14-25(27)30(34)37/h3-6,12-14,16,22,26,29H,1-2,7-11,15,17-21H2,(H,32,36)/t22-,26+,29?/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]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide has a molecular weight of 514.67 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide is sourced from PubChem (CID 110207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).