N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide

C34H44N4O5 — CID 162867487

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide (PubChem CID 162867487) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide.

Molecular Properties

• Compound Name: N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide
• PubChem CID: 162867487
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide
• SMILES: COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N(C)CC3CCCN4CCCCC34)C21
• InChI: InChI=1S/C34H44N4O5/c1-35(22-23-12-11-20-36-19-10-8-14-26(23)36)29(39)16-5-4-9-21-37-32-25-17-18-28(42-2)31(43-3)30(25)34(41)38(32)27-15-7-6-13-24(27)33(37)40/h6-7,13,15,17-18,23,26,32H,4-5,8-12,14,16,19-22H2,1-3H3
• InChIKey: YSHZWGBIDMJDRG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide?

The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide (CID 162867487) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide.

What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide?

The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N(C)CC3CCCN4CCCCC34)C21.

What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide?

The InChIKey is YSHZWGBIDMJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-35(22-23-12-11-20-36-19-10-8-14-26(23)36)29(39)16-5-4-9-21-37-32-25-17-18-28(42-2)31(43-3)30(25)34(41)38(32)27-15-7-6-13-24(27)33(37)40/h6-7,13,15,17-18,23,26,32H,4-5,8-12,14,16,19-22H2,1-3H3.

What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide?

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide has a molecular weight of 588.75 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide is sourced from PubChem (CID 162867487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).