(6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C27H27NO7 — CID 170602223

About (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 170602223) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 170602223
• Molecular Formula: C27H27NO7
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.18
• IUPAC Name: (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COc1cc2c(cc1OCCc1ccc(C(=O)O)cc1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C27H27NO7/c1-15(2)21-10-18-11-25(35-9-8-16-4-6-17(7-5-16)26(30)31)24(34-3)12-19(18)22-13-23(29)20(27(32)33)14-28(21)22/h4-7,11-15,21H,8-10H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: PAPSRLXAGUHRLE-NRFANRHFSA-N
• XLogP: 4.30
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 170602223) is (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OCCc1ccc(C(=O)O)cc1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is PAPSRLXAGUHRLE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27NO7/c1-15(2)21-10-18-11-25(35-9-8-16-4-6-17(7-5-16)26(30)31)24(34-3)12-19(18)22-13-23(29)20(27(32)33)14-28(21)22/h4-7,11-15,21H,8-10H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1.

What are the key properties of (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

(6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 170602223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).