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

C23H27NO6 — CID 164517103

IUPAC(6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC[C@@H]1CCCO1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H27NO6/c1-13(2)18-7-14-8-22(30-12-15-5-4-6-29-15)21(28-3)9-16(14)19-10-20(25)17(23(26)27)11-24(18)19/h8-11,13,15,18H,4-7,12H2,1-3H3,(H,26,27)/t15-,18-/m0/s1
InChIKeyGDEJNWZHQGXKGA-YJBOKZPZSA-N
MW413.47 g/mol
LogP3.53
Rot. Bonds6

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

(6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 164517103) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID164517103
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OC[C@@H]1CCCO1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C23H27NO6/c1-13(2)18-7-14-8-22(30-12-15-5-4-6-29-15)21(28-3)9-16(14)19-10-20(25)17(23(26)27)11-24(18)19/h8-11,13,15,18H,4-7,12H2,1-3H3,(H,26,27)/t15-,18-/m0/s1
InChIKeyGDEJNWZHQGXKGA-YJBOKZPZSA-N
XLogP3.53
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 164517103) is (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OC[C@@H]1CCCO1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is GDEJNWZHQGXKGA-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H27NO6/c1-13(2)18-7-14-8-22(30-12-15-5-4-6-29-15)21(28-3)9-16(14)19-10-20(25)17(23(26)27)11-24(18)19/h8-11,13,15,18H,4-7,12H2,1-3H3,(H,26,27)/t15-,18-/m0/s1.
What are the key properties of (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-methoxy-2-oxo-9-[[(2S)-oxolan-2-yl]methoxy]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 164517103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).