7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine

C23H27ClN4 — CID 10318507

IUPAC7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine
SMILESCc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIInChI=1S/C23H27ClN4/c1-15-14-28(12-11-27(15)4)20-8-6-19(7-9-20)26-23-16(2)17(3)25-22-13-18(24)5-10-21(22)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyQRWKSCTWTCHDII-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.39
Rot. Bonds3

About 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine

7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine (PubChem CID 10318507) has the molecular formula C23H27ClN4 and a molecular weight of 394.95 g/mol. Its IUPAC name is 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine
PubChem CID10318507
Molecular FormulaC23H27ClN4
Molecular Weight394.95 g/mol
Exact Mass394.19
IUPAC Name7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine
SMILESCc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIInChI=1S/C23H27ClN4/c1-15-14-28(12-11-27(15)4)20-8-6-19(7-9-20)26-23-16(2)17(3)25-22-13-18(24)5-10-21(22)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26)
InChIKeyQRWKSCTWTCHDII-UHFFFAOYSA-N
XLogP5.39
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine (CID 10318507) is 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine is Cc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C.
What is the InChIKey of 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The InChIKey is QRWKSCTWTCHDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4/c1-15-14-28(12-11-27(15)4)20-8-6-19(7-9-20)26-23-16(2)17(3)25-22-13-18(24)5-10-21(22)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,25,26).
What are the key properties of 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine?
7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine has a molecular weight of 394.95 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(3,4-dimethylpiperazin-1-yl)phenyl]-2,3-dimethylquinolin-4-amine is sourced from PubChem (CID 10318507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).