1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine

C21H22Cl2N4 — CID 140837078

IUPAC1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine
SMILESCc1cc(C)cc(-c2nnc3cc(Cl)c(Cl)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C21H22Cl2N4/c1-12-7-13(2)9-14(8-12)20-21(27-5-3-15(24)4-6-27)16-10-17(22)18(23)11-19(16)25-26-20/h7-11,15H,3-6,24H2,1-2H3
InChIKeyPRNAMSJSZFEMNF-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.15
Rot. Bonds2

About 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine

1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine (PubChem CID 140837078) has the molecular formula C21H22Cl2N4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine
PubChem CID140837078
Molecular FormulaC21H22Cl2N4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Name1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine
SMILESCc1cc(C)cc(-c2nnc3cc(Cl)c(Cl)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C21H22Cl2N4/c1-12-7-13(2)9-14(8-12)20-21(27-5-3-15(24)4-6-27)16-10-17(22)18(23)11-19(16)25-26-20/h7-11,15H,3-6,24H2,1-2H3
InChIKeyPRNAMSJSZFEMNF-UHFFFAOYSA-N
XLogP5.15
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine?
The IUPAC name of 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine (CID 140837078) is 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine is Cc1cc(C)cc(-c2nnc3cc(Cl)c(Cl)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine?
The InChIKey is PRNAMSJSZFEMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4/c1-12-7-13(2)9-14(8-12)20-21(27-5-3-15(24)4-6-27)16-10-17(22)18(23)11-19(16)25-26-20/h7-11,15H,3-6,24H2,1-2H3.
What are the key properties of 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine?
1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine has a molecular weight of 401.34 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-3-(3,5-dimethylphenyl)cinnolin-4-yl]piperidin-4-amine is sourced from PubChem (CID 140837078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).