(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C49H56Cl2N2O12 — CID 138692623

IUPAC(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCC(C)(C)[C@@H]1Cc2cc(OCC3(COCCOCC(C)(C)[C@@H]4Cc5cc(OC6CC(OC)C6)c(Cl)cc5-c5cc(=O)c(C(=O)O)cn54)CC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C49H56Cl2N2O12/c1-47(2,23-60-5)43-13-27-11-41(35(50)17-31(27)37-19-39(54)33(45(56)57)21-52(37)43)64-26-49(7-8-49)25-63-10-9-62-24-48(3,4)44-14-28-12-42(65-30-15-29(16-30)61-6)36(51)18-32(28)38-20-40(55)34(46(58)59)22-53(38)44/h11-12,17-22,29-30,43-44H,7-10,13-16,23-26H2,1-6H3,(H,56,57)(H,58,59)/t29?,30?,43-,44-/m0/s1
InChIKeyPMXUPHVFXAOWFU-WYZLYZSWSA-N
MW935.89 g/mol
LogP8.39
Rot. Bonds19

About (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 138692623) has the molecular formula C49H56Cl2N2O12 and a molecular weight of 935.89 g/mol. Its IUPAC name is (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID138692623
Molecular FormulaC49H56Cl2N2O12
Molecular Weight935.89 g/mol
Exact Mass934.32
IUPAC Name(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCC(C)(C)[C@@H]1Cc2cc(OCC3(COCCOCC(C)(C)[C@@H]4Cc5cc(OC6CC(OC)C6)c(Cl)cc5-c5cc(=O)c(C(=O)O)cn54)CC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C49H56Cl2N2O12/c1-47(2,23-60-5)43-13-27-11-41(35(50)17-31(27)37-19-39(54)33(45(56)57)21-52(37)43)64-26-49(7-8-49)25-63-10-9-62-24-48(3,4)44-14-28-12-42(65-30-15-29(16-30)61-6)36(51)18-32(28)38-20-40(55)34(46(58)59)22-53(38)44/h11-12,17-22,29-30,43-44H,7-10,13-16,23-26H2,1-6H3,(H,56,57)(H,58,59)/t29?,30?,43-,44-/m0/s1
InChIKeyPMXUPHVFXAOWFU-WYZLYZSWSA-N
XLogP8.39
TPSA173.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.89
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(6S)-10-chloro-9-(3-hydroxypropoxy)-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 130195045
10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158838052
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498
ethyl 6-tert-butyl-10-methoxy-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224029
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
10-hydroxy-6-(1-methoxy-2-methylpropan-2-yl)-9-(3-methoxypropoxy)-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 130195011
sodium;ethyl 9-hydroxy-10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;methane;10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;[3-(methoxymethyl)oxetan-3-yl]methyl methanesulfonate;hydroxide
CID 159455935
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085

Frequently Asked Questions

What is the IUPAC name of (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 138692623) is (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCC(C)(C)[C@@H]1Cc2cc(OCC3(COCCOCC(C)(C)[C@@H]4Cc5cc(OC6CC(OC)C6)c(Cl)cc5-c5cc(=O)c(C(=O)O)cn54)CC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is PMXUPHVFXAOWFU-WYZLYZSWSA-N. The full InChI is InChI=1S/C49H56Cl2N2O12/c1-47(2,23-60-5)43-13-27-11-41(35(50)17-31(27)37-19-39(54)33(45(56)57)21-52(37)43)64-26-49(7-8-49)25-63-10-9-62-24-48(3,4)44-14-28-12-42(65-30-15-29(16-30)61-6)36(51)18-32(28)38-20-40(55)34(46(58)59)22-53(38)44/h11-12,17-22,29-30,43-44H,7-10,13-16,23-26H2,1-6H3,(H,56,57)(H,58,59)/t29?,30?,43-,44-/m0/s1.
What are the key properties of (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 935.89 g/mol, XLogP of 8.39, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[[1-[2-[2-[(6S)-3-carboxy-10-chloro-9-(3-methoxycyclobutyl)oxy-2-oxo-6,7-dihydrobenzo[a]quinolizin-6-yl]-2-methylpropoxy]ethoxymethyl]cyclopropyl]methoxy]-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 138692623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).