(6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C23H26ClNO6 — CID 138692271

About (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 138692271) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 138692271
• Molecular Formula: C23H26ClNO6
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.14
• IUPAC Name: (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COCC(C)(C)[C@@H]1Cc2cc(O[C@@H]3CCOC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C23H26ClNO6/c1-23(2,12-29-3)21-7-13-6-20(31-14-4-5-30-11-14)17(24)8-15(13)18-9-19(26)16(22(27)28)10-25(18)21/h6,8-10,14,21H,4-5,7,11-12H2,1-3H3,(H,27,28)/t14-,21+/m1/s1
• InChIKey: RLMGPFPOVUFTOG-SZNDQCEHSA-N
• XLogP: 3.80
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 138692271) is (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCC(C)(C)[C@@H]1Cc2cc(O[C@@H]3CCOC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is RLMGPFPOVUFTOG-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-23(2,12-29-3)21-7-13-6-20(31-14-4-5-30-11-14)17(24)8-15(13)18-9-19(26)16(22(27)28)10-25(18)21/h6,8-10,14,21H,4-5,7,11-12H2,1-3H3,(H,27,28)/t14-,21+/m1/s1.

What are the key properties of (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

(6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 138692271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).