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

C23H29NO5 — CID 134425727

IUPAC(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)C2
InChIInChI=1S/C23H29NO5/c1-14(2)19-10-16-9-15(7-5-6-8-28-3)22(29-4)11-17(16)20-12-21(25)18(23(26)27)13-24(19)20/h9,11-14,19H,5-8,10H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyFCGAAJGLNMFLKN-LJQANCHMSA-N
MW399.49 g/mol
LogP3.94
Rot. Bonds8

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

(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 134425727) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID134425727
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)C2
InChIInChI=1S/C23H29NO5/c1-14(2)19-10-16-9-15(7-5-6-8-28-3)22(29-4)11-17(16)20-12-21(25)18(23(26)27)13-24(19)20/h9,11-14,19H,5-8,10H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyFCGAAJGLNMFLKN-LJQANCHMSA-N
XLogP3.94
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
10-methoxy-2-oxo-9-(6-oxo-2-azaspiro[3.3]heptan-2-yl)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 155675837
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
(6S)-9-[2-(4-carboxyphenyl)ethoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602223
9-(3-methoxypropoxy)-2-oxo-10-(3-phenylpropanoyl)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 137352029
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
10-(2-amino-1,3-thiazol-4-yl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672498

Frequently Asked Questions

What is the IUPAC name of (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 134425727) is (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCCc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)C2.
What is the InChIKey of (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is FCGAAJGLNMFLKN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29NO5/c1-14(2)19-10-16-9-15(7-5-6-8-28-3)22(29-4)11-17(16)20-12-21(25)18(23(26)27)13-24(19)20/h9,11-14,19H,5-8,10H2,1-4H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 134425727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).