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

C29H33NO7 — CID 138672874

IUPAC9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OCCOc1ccccc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2
InChIInChI=1S/C29H33NO7/c1-19(2)24-14-20-15-27(36-11-7-10-34-3)28(37-13-12-35-21-8-5-4-6-9-21)16-22(20)25-17-26(31)23(29(32)33)18-30(24)25/h4-6,8-9,15-19,24H,7,10-14H2,1-3H3,(H,32,33)
InChIKeyBYEDUWIQHHMXFQ-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.84
Rot. Bonds12

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

9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 138672874) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID138672874
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OCCOc1ccccc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2
InChIInChI=1S/C29H33NO7/c1-19(2)24-14-20-15-27(36-11-7-10-34-3)28(37-13-12-35-21-8-5-4-6-9-21)16-22(20)25-17-26(31)23(29(32)33)18-30(24)25/h4-6,8-9,15-19,24H,7,10-14H2,1-3H3,(H,32,33)
InChIKeyBYEDUWIQHHMXFQ-UHFFFAOYSA-N
XLogP4.84
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(3-phenylpropanoyl)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 137352029
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739
(6R)-10-methoxy-9-(4-methoxybutyl)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425727
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
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
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
(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
(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-bromo-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146535093

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 138672874) is 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1OCCOc1ccccc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2.
What is the InChIKey of 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is BYEDUWIQHHMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-19(2)24-14-20-15-27(36-11-7-10-34-3)28(37-13-12-35-21-8-5-4-6-9-21)16-22(20)25-17-26(31)23(29(32)33)18-30(24)25/h4-6,8-9,15-19,24H,7,10-14H2,1-3H3,(H,32,33).
What are the key properties of 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 507.58 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 138672874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).