5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid

C21H21N3O3 — CID 167360952

IUPAC5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)cc(N[C@@H]3C[C@H]3c3ccccc3)cc21
InChIInChI=1S/C21H21N3O3/c1-2-24-11-15(21(26)27)20(25)19-16(22)8-13(9-18(19)24)23-17-10-14(17)12-6-4-3-5-7-12/h3-9,11,14,17,23H,2,10,22H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyXTQXDGCULLKEFF-WMLDXEAASA-N
MW363.42 g/mol
LogP3.27
Rot. Bonds5

About 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid

5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid (PubChem CID 167360952) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
PubChem CID167360952
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)cc(N[C@@H]3C[C@H]3c3ccccc3)cc21
InChIInChI=1S/C21H21N3O3/c1-2-24-11-15(21(26)27)20(25)19-16(22)8-13(9-18(19)24)23-17-10-14(17)12-6-4-3-5-7-12/h3-9,11,14,17,23H,2,10,22H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyXTQXDGCULLKEFF-WMLDXEAASA-N
XLogP3.27
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
CID 167360965
5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
CID 167361012
2-methyl-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 81281627
2-fluoro-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 115485226
5-amino-N-cyclohexyl-1-ethyl-4-oxoquinoline-3-carboxamide
CID 94947005
1-ethyl-4-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)quinoline-3-carboxylic acid
CID 141078293
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
5-chloro-1-ethyl-6,7-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 90379692
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 167360947
5-N-(2-phenylcyclopropyl)pyridine-3,5-diamine
CID 104533929

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid (CID 167360952) is 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)cc(N[C@@H]3C[C@H]3c3ccccc3)cc21.
What is the InChIKey of 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The InChIKey is XTQXDGCULLKEFF-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-24-11-15(21(26)27)20(25)19-16(22)8-13(9-18(19)24)23-17-10-14(17)12-6-4-3-5-7-12/h3-9,11,14,17,23H,2,10,22H2,1H3,(H,26,27)/t14-,17+/m0/s1.
What are the key properties of 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 167360952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).