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

C27H24ClN3O — CID 126593957

IUPAC[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc2nc(C(=O)N3CCCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C27H24ClN3O/c1-17-15-23-26(18(2)25(17)19-9-11-29-12-10-19)21(20-7-3-4-8-22(20)28)16-24(30-23)27(32)31-13-5-6-14-31/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3
InChIKeySCPSISNNYKLFBT-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.47
Rot. Bonds3

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

[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 126593957) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID126593957
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc2nc(C(=O)N3CCCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
InChIInChI=1S/C27H24ClN3O/c1-17-15-23-26(18(2)25(17)19-9-11-29-12-10-19)21(20-7-3-4-8-22(20)28)16-24(30-23)27(32)31-13-5-6-14-31/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3
InChIKeySCPSISNNYKLFBT-UHFFFAOYSA-N
XLogP6.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone (CID 126593957) is [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone is Cc1cc2nc(C(=O)N3CCCC3)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1.
What is the InChIKey of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SCPSISNNYKLFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c1-17-15-23-26(18(2)25(17)19-9-11-29-12-10-19)21(20-7-3-4-8-22(20)28)16-24(30-23)27(32)31-13-5-6-14-31/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone?
[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 441.96 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 126593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).