(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C20H22N2O4 — CID 126537927

IUPAC(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC=CCCNc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2
InChIInChI=1S/C20H22N2O4/c1-4-5-6-21-16-8-13-7-12(2)22-11-15(20(24)25)18(23)10-17(22)14(13)9-19(16)26-3/h4,8-12,21H,1,5-7H2,2-3H3,(H,24,25)/t12-/m1/s1
InChIKeyBXFINQJQVHKNOE-GFCCVEGCSA-N
MW354.41 g/mol
LogP3.33
Rot. Bonds6

About (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 126537927) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID126537927
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC=CCCNc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2
InChIInChI=1S/C20H22N2O4/c1-4-5-6-21-16-8-13-7-12(2)22-11-15(20(24)25)18(23)10-17(22)14(13)9-19(16)26-3/h4,8-12,21H,1,5-7H2,2-3H3,(H,24,25)/t12-/m1/s1
InChIKeyBXFINQJQVHKNOE-GFCCVEGCSA-N
XLogP3.33
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid with MolForge

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Related Compounds

6,10-dimethyl-9-(methylamino)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 123897145
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
9-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
(6R)-9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261769
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876

Frequently Asked Questions

What is the IUPAC name of (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 126537927) is (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is C=CCCNc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C)C2.
What is the InChIKey of (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is BXFINQJQVHKNOE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-5-6-21-16-8-13-7-12(2)22-11-15(20(24)25)18(23)10-17(22)14(13)9-19(16)26-3/h4,8-12,21H,1,5-7H2,2-3H3,(H,24,25)/t12-/m1/s1.
What are the key properties of (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-(but-3-enylamino)-10-methoxy-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 126537927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).