(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

About (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 134223980) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name	(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID	134223980
Molecular Formula	C27H35NO7
Molecular Weight	485.58 g/mol
Exact Mass	485.24
IUPAC Name	(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES	CCCCOCC1(COc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2[C@H](C(C)C)C3)COC1
InChI	InChI=1S/C27H35NO7/c1-5-6-7-33-13-27(14-34-15-27)16-35-25-9-18-8-21(17(2)3)28-12-20(26(30)31)23(29)11-22(28)19(18)10-24(25)32-4/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,30,31)/t21-/m0/s1
InChIKey	OZIKHMHNPKZDKX-NRFANRHFSA-N
XLogP	4.19
TPSA	96.22 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.19
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)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 134223980) is (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCCCOCC1(COc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2[C@H](C(C)C)C3)COC1.

What is the InChIKey of (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is OZIKHMHNPKZDKX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35NO7/c1-5-6-7-33-13-27(14-34-15-27)16-35-25-9-18-8-21(17(2)3)28-12-20(26(30)31)23(29)11-22(28)19(18)10-24(25)32-4/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,30,31)/t21-/m0/s1.

What are the key properties of (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

(6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-[[3-(butoxymethyl)oxetan-3-yl]methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 134223980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).