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

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

(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328871) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name	(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID	139328871
Molecular Formula	C27H33NO6
Molecular Weight	467.56 g/mol
Exact Mass	467.23
IUPAC Name	(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES	COCCCOc1cc2c(cc1C1=CCCCO1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChI	InChI=1S/C27H33NO6/c1-27(2,3)25-13-17-12-24(34-11-7-9-32-4)19(23-8-5-6-10-33-23)14-18(17)21-15-22(29)20(26(30)31)16-28(21)25/h8,12,14-16,25H,5-7,9-11,13H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKey	DZGTYNXOMJFLLT-VWLOTQADSA-N
XLogP	4.92
TPSA	86.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328871) is (6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

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

The canonical SMILES for (6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1C1=CCCCO1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.

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

The InChIKey is DZGTYNXOMJFLLT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33NO6/c1-27(2,3)25-13-17-12-24(34-11-7-9-32-4)19(23-8-5-6-10-33-23)14-18(17)21-15-22(29)20(26(30)31)16-28(21)25/h8,12,14-16,25H,5-7,9-11,13H2,1-4H3,(H,30,31)/t25-/m0/s1.

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

(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 467.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).