(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

About (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328846) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID	139328846
Molecular Formula	C26H31N3O5
Molecular Weight	465.55 g/mol
Exact Mass	465.23
IUPAC Name	(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES	COCCCOc1cc2c(cc1-c1cnn(C)c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChI	InChI=1S/C26H31N3O5/c1-26(2,3)24-10-16-9-23(34-8-6-7-33-5)19(17-13-27-28(4)14-17)11-18(16)21-12-22(30)20(25(31)32)15-29(21)24/h9,11-15,24H,6-8,10H2,1-5H3,(H,31,32)/t24-/m0/s1
InChIKey	ORXDGXCTMHIBLZ-DEOSSOPVSA-N
XLogP	4.17
TPSA	95.58 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328846) is (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1cnn(C)c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.

What is the InChIKey of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is ORXDGXCTMHIBLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,3)24-10-16-9-23(34-8-6-7-33-5)19(17-13-27-28(4)14-17)11-18(16)21-12-22(30)20(25(31)32)15-29(21)24/h9,11-15,24H,6-8,10H2,1-5H3,(H,31,32)/t24-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).