9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid

C28H33NO6 — CID 175126119

IUPAC9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OCc1ccccc1)C1CC(=O)C(C(=O)O)=CN1C(C(C)C)C2
InChIInChI=1S/C28H33NO6/c1-18(2)23-12-20-13-26(34-11-7-10-33-3)27(35-17-19-8-5-4-6-9-19)14-21(20)24-15-25(30)22(28(31)32)16-29(23)24/h4-6,8-9,13-14,16,18,23-24H,7,10-12,15,17H2,1-3H3,(H,31,32)
InChIKeyDNRSJWBPSXBPAL-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.55
Rot. Bonds10

About 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid

9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 175126119) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID175126119
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OCc1ccccc1)C1CC(=O)C(C(=O)O)=CN1C(C(C)C)C2
InChIInChI=1S/C28H33NO6/c1-18(2)23-12-20-13-26(34-11-7-10-33-3)27(35-17-19-8-5-4-6-9-19)14-21(20)24-15-25(30)22(28(31)32)16-29(23)24/h4-6,8-9,13-14,16,18,23-24H,7,10-12,15,17H2,1-3H3,(H,31,32)
InChIKeyDNRSJWBPSXBPAL-UHFFFAOYSA-N
XLogP4.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
CID 175127866
ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134425437
ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134425723
6-(3-methoxypropoxy)-7-phenylmethoxy-3-propan-2-yl-3,4-dihydroisoquinoline
CID 138672844
ethyl 6-(cyclobutadienyl)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118251811
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
9-(3-methoxypropoxy)-2-oxo-10-(3-phenylpropanoyl)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 137352029
ethyl 10-methoxy-9-(2-methoxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 118252101
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
CID 135297112
N-[[3-(3-methoxypropoxy)-4-phenylmethoxyphenyl]methyl]cyclopropanamine
CID 59494923

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid (CID 175126119) is 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1OCc1ccccc1)C1CC(=O)C(C(=O)O)=CN1C(C(C)C)C2.
What is the InChIKey of 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is DNRSJWBPSXBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-18(2)23-12-20-13-26(34-11-7-10-33-3)27(35-17-19-8-5-4-6-9-19)14-21(20)24-15-25(30)22(28(31)32)16-29(23)24/h4-6,8-9,13-14,16,18,23-24H,7,10-12,15,17H2,1-3H3,(H,31,32).
What are the key properties of 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?
9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxypropoxy)-2-oxo-10-phenylmethoxy-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 175126119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).