10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C30H31NO6 — CID 139328994

About 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328994) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 139328994
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1-c1cc3ccccc3o1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
• InChI: InChI=1S/C30H31NO6/c1-30(2,3)28-14-19-13-26(36-11-7-10-35-4)21(27-12-18-8-5-6-9-25(18)37-27)15-20(19)23-16-24(32)22(29(33)34)17-31(23)28/h5-6,8-9,12-13,15-17,28H,7,10-11,14H2,1-4H3,(H,33,34)
• InChIKey: KGHSMXWZLMYIOZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
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 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328994) is 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1cc3ccccc3o1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.

What is the InChIKey of 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is KGHSMXWZLMYIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-30(2,3)28-14-19-13-26(36-11-7-10-35-4)21(27-12-18-8-5-6-9-25(18)37-27)15-20(19)23-16-24(32)22(29(33)34)17-31(23)28/h5-6,8-9,12-13,15-17,28H,7,10-11,14H2,1-4H3,(H,33,34).

What are the key properties of 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).