[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone

C27H25ClN4O — CID 126593747

IUPAC[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone
SMILESCc1cc2nc(C(=O)N3CCNCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C27H25ClN4O/c1-17-15-23-26(18(2)25(17)19-7-9-29-10-8-19)21(20-5-3-4-6-22(20)28)16-24(31-23)27(33)32-13-11-30-12-14-32/h3-10,15-16,30H,11-14H2,1-2H3
InChIKeyVCRJHEVVWROYAQ-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.28
Rot. Bonds3

About [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone

[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone (PubChem CID 126593747) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone
PubChem CID126593747
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone
SMILESCc1cc2nc(C(=O)N3CCNCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C27H25ClN4O/c1-17-15-23-26(18(2)25(17)19-7-9-29-10-8-19)21(20-5-3-4-6-22(20)28)16-24(31-23)27(33)32-13-11-30-12-14-32/h3-10,15-16,30H,11-14H2,1-2H3
InChIKeyVCRJHEVVWROYAQ-UHFFFAOYSA-N
XLogP5.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone (CID 126593747) is [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone is Cc1cc2nc(C(=O)N3CCNCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1.
What is the InChIKey of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is VCRJHEVVWROYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-17-15-23-26(18(2)25(17)19-7-9-29-10-8-19)21(20-5-3-4-6-22(20)28)16-24(31-23)27(33)32-13-11-30-12-14-32/h3-10,15-16,30H,11-14H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone?
[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 456.98 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 126593747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).