[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone

C24H27N3O — CID 171797544

IUPAC[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCN(C(C3=CC=CCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N3O/c1-19-16-22(18-25-17-19)24(28)27-14-12-26(13-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-6,8-10,16-18,23H,7,11-15H2,1H3
InChIKeyIFDHVNVHCOAUNG-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.17
Rot. Bonds4

About [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone

[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 171797544) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID171797544
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCN(C(C3=CC=CCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H27N3O/c1-19-16-22(18-25-17-19)24(28)27-14-12-26(13-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-6,8-10,16-18,23H,7,11-15H2,1H3
InChIKeyIFDHVNVHCOAUNG-UHFFFAOYSA-N
XLogP4.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-pyridazin-4-ylmethanone
CID 174337384
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 171797838
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
CID 166114755
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[5-(1-phenylethylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109232912

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone (CID 171797544) is [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CCN(C(C3=CC=CCC3)c3ccccc3)CC2)c1.
What is the InChIKey of [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is IFDHVNVHCOAUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-19-16-22(18-25-17-19)24(28)27-14-12-26(13-15-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-6,8-10,16-18,23H,7,11-15H2,1H3.
What are the key properties of [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
[4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 373.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 171797544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).