[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone

C21H23ClN2O — CID 56670440

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1
InChIInChI=1S/C21H23ClN2O/c1-14-11-19(16-7-3-8-17(22)12-16)23-13-18(14)20-9-4-10-24(20)21(25)15-5-2-6-15/h3,7-8,11-13,15,20H,2,4-6,9-10H2,1H3
InChIKeyAHQUYLCMIRTGRZ-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.17
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone (PubChem CID 56670440) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone
PubChem CID56670440
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1
InChIInChI=1S/C21H23ClN2O/c1-14-11-19(16-7-3-8-17(22)12-16)23-13-18(14)20-9-4-10-24(20)21(25)15-5-2-6-15/h3,7-8,11-13,15,20H,2,4-6,9-10H2,1H3
InChIKeyAHQUYLCMIRTGRZ-UHFFFAOYSA-N
XLogP5.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone (CID 56670440) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone?
The InChIKey is AHQUYLCMIRTGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-14-11-19(16-7-3-8-17(22)12-16)23-13-18(14)20-9-4-10-24(20)21(25)15-5-2-6-15/h3,7-8,11-13,15,20H,2,4-6,9-10H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone has a molecular weight of 354.88 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 56670440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).