13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid

C22H29ClN2O3 — CID 156874842

IUPAC13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H29ClN2O3/c23-17-12-13-18-19(14-15-24-20(18)16-17)25-21(26)10-8-6-4-2-1-3-5-7-9-11-22(27)28/h12-16H,1-11H2,(H,27,28)(H,24,25,26)
InChIKeyCEGMYZYGEIYTDV-UHFFFAOYSA-N
MW404.94 g/mol
LogP6.20
Rot. Bonds13

About 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid

13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid (PubChem CID 156874842) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid.

Molecular Properties

Compound Name13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid
PubChem CID156874842
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H29ClN2O3/c23-17-12-13-18-19(14-15-24-20(18)16-17)25-21(26)10-8-6-4-2-1-3-5-7-9-11-22(27)28/h12-16H,1-11H2,(H,27,28)(H,24,25,26)
InChIKeyCEGMYZYGEIYTDV-UHFFFAOYSA-N
XLogP6.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic 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

N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
4-[(7-chloroquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 112730857
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
N-(3-chloro-2-methylphenyl)-2-[(7-chloroquinolin-4-yl)amino]acetamide
CID 9339333
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
3-(7-chloroquinolin-4-yl)sulfanylpropanoic acid
CID 24705650
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566

Frequently Asked Questions

What is the IUPAC name of 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid?
The IUPAC name of 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid (CID 156874842) is 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid.
What is the SMILES notation for 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid?
The canonical SMILES for 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid is O=C(O)CCCCCCCCCCCC(=O)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid?
The InChIKey is CEGMYZYGEIYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c23-17-12-13-18-19(14-15-24-20(18)16-17)25-21(26)10-8-6-4-2-1-3-5-7-9-11-22(27)28/h12-16H,1-11H2,(H,27,28)(H,24,25,26).
What are the key properties of 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid?
13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid has a molecular weight of 404.94 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(7-chloroquinolin-4-yl)amino]-13-oxotridecanoic acid is sourced from PubChem (CID 156874842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).