3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid

C23H24N2O5 — CID 21364113

IUPAC3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCOc1ccc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)c(=O)n2c1
InChIInChI=1S/C23H24N2O5/c1-2-3-13-30-18-11-9-17-10-12-19(23(29)25(17)15-18)22(28)24-20(14-21(26)27)16-7-5-4-6-8-16/h4-12,15,20H,2-3,13-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyGISZAEGJVIBBIB-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.42
Rot. Bonds9

About 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid

3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 21364113) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID21364113
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCOc1ccc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)c(=O)n2c1
InChIInChI=1S/C23H24N2O5/c1-2-3-13-30-18-11-9-17-10-12-19(23(29)25(17)15-18)22(28)24-20(14-21(26)27)16-7-5-4-6-8-16/h4-12,15,20H,2-3,13-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyGISZAEGJVIBBIB-UHFFFAOYSA-N
XLogP3.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 158288307
CID 158288307
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044725
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
5-[[(1S)-2-carboxy-1-phenylethyl]carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 124751395
5-[(2-carboxy-1-phenylethyl)carbamoyl]-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 91832667
3-[[8-[(4-aminocyclohexyl)amino]-4-oxoquinolizine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 56613030
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
N-[3-(2-butoxyanilino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 60540296
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
3-[(5-ethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43351346

Frequently Asked Questions

What is the IUPAC name of 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid (CID 21364113) is 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid is CCCCOc1ccc2ccc(C(=O)NC(CC(=O)O)c3ccccc3)c(=O)n2c1.
What is the InChIKey of 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is GISZAEGJVIBBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-3-13-30-18-11-9-17-10-12-19(23(29)25(17)15-18)22(28)24-20(14-21(26)27)16-7-5-4-6-8-16/h4-12,15,20H,2-3,13-14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid?
3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-butoxy-4-oxoquinolizine-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21364113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).