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

C22H27NO6 — CID 118261815

IUPAC(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIInChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1
InChIKeyKBXLMOYQNDMHQT-KRWDZBQOSA-N
MW401.46 g/mol
LogP3.39
Rot. Bonds8

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

(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 118261815) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID118261815
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIInChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1
InChIKeyKBXLMOYQNDMHQT-KRWDZBQOSA-N
XLogP3.39
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-Isopropyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydro-2h-pyrido[2,1-a]isoquinoline-3-carboxylic acid
CID 118251708
6-Tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251915
9-[(6-Fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 168277461
Hbv-IN-24
CID 164517103
(6S)-9-(1,3-benzodioxol-5-ylmethoxy)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 168270378
10-Methoxy-2-oxo-9-(oxolan-3-ylmethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 168293227
9-(2,3-Dihydro-1,4-benzodioxin-6-ylmethoxy)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 168296259
6-Ethyl-10-methoxy-9-(2-methoxyethoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251676
10-Cyclopropyl-6-ethyl-9-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251684
9-(2,2-Difluoroethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251694
6-Ethyl-10-methoxy-9-[2-(2-methoxyethoxyl)ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251700
9-(2-Ethoxyethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251706

Frequently Asked Questions

What is the IUPAC name of (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 118261815) is (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2.
What is the InChIKey of (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is KBXLMOYQNDMHQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 118261815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).