[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid

C25H29ClN4O3 — CID 174910822

IUPAC[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid
SMILESCCCC(=O)O.C[C@@H]1CN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CCN1
InChIInChI=1S/C21H21ClN4O.C4H8O2/c1-13-12-26(9-8-24-13)21(27)15-4-7-17-18(22)11-19(25-20(17)10-15)14-2-5-16(23)6-3-14;1-2-3-4(5)6/h2-7,10-11,13,24H,8-9,12,23H2,1H3;2-3H2,1H3,(H,5,6)/t13-;/m1./s1
InChIKeyCXMUGBGNHLDVOJ-BTQNPOSSSA-N
MW468.99 g/mol
LogP4.44
Rot. Bonds4

About [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid

[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid (PubChem CID 174910822) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid.

Molecular Properties

Compound Name[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid
PubChem CID174910822
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid
SMILESCCCC(=O)O.C[C@@H]1CN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CCN1
InChIInChI=1S/C21H21ClN4O.C4H8O2/c1-13-12-26(9-8-24-13)21(27)15-4-7-17-18(22)11-19(25-20(17)10-15)14-2-5-16(23)6-3-14;1-2-3-4(5)6/h2-7,10-11,13,24H,8-9,12,23H2,1H3;2-3H2,1H3,(H,5,6)/t13-;/m1./s1
InChIKeyCXMUGBGNHLDVOJ-BTQNPOSSSA-N
XLogP4.44
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[(2R)-4-[4-chloro-2-(4-methylphenyl)quinoline-7-carbonyl]-2-methylpiperazin-1-yl]butanoic acid
CID 174910835
4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]aniline
CID 129029287
propyl (2S)-2-amino-4-[4-chloro-2-[4-[1-(dimethylamino)ethyl]phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292393
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750
4-[4-chloro-2-[4-(ethoxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylic acid
CID 126753972
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
propyl 2-amino-4-[4-chloro-2-[4-hydroxy-3-(hydroxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292508
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292676
propyl (2R)-4-[4-chloro-2-[4-(2-hydroxybut-3-en-2-yl)phenyl]quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
CID 145292172
[(3R)-3-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 81426962
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid?
The IUPAC name of [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid (CID 174910822) is [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid.
What is the SMILES notation for [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid?
The canonical SMILES for [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid is CCCC(=O)O.C[C@@H]1CN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N)cc4)nc3c2)CCN1.
What is the InChIKey of [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid?
The InChIKey is CXMUGBGNHLDVOJ-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H21ClN4O.C4H8O2/c1-13-12-26(9-8-24-13)21(27)15-4-7-17-18(22)11-19(25-20(17)10-15)14-2-5-16(23)6-3-14;1-2-3-4(5)6/h2-7,10-11,13,24H,8-9,12,23H2,1H3;2-3H2,1H3,(H,5,6)/t13-;/m1./s1.
What are the key properties of [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid?
[2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid has a molecular weight of 468.99 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-4-chloroquinolin-7-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;butanoic acid is sourced from PubChem (CID 174910822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).