[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone

C25H29N3O — CID 174340514

IUPAC[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CN(C(C2=CCCC=C2)c2ccccc2)[C@@H](C)CN1C(=O)c1cccnc1
InChIInChI=1S/C25H29N3O/c1-19-18-28(25(29)23-14-9-15-26-16-23)20(2)17-27(19)24(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-7,9-16,19-20,24H,4,8,17-18H2,1-2H3/t19-,20+,24?/m0/s1
InChIKeyRBJCSTFPXXZIJR-ZPVKFHTISA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds4

About [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone

[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 174340514) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID174340514
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1CN(C(C2=CCCC=C2)c2ccccc2)[C@@H](C)CN1C(=O)c1cccnc1
InChIInChI=1S/C25H29N3O/c1-19-18-28(25(29)23-14-9-15-26-16-23)20(2)17-27(19)24(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-7,9-16,19-20,24H,4,8,17-18H2,1-2H3/t19-,20+,24?/m0/s1
InChIKeyRBJCSTFPXXZIJR-ZPVKFHTISA-N
XLogP4.63
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 174340416
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 163264781
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
[2-(chloromethyl)-5-methylmorpholin-4-yl]-pyridin-3-ylmethanone
CID 81211730
N-[2-[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]ethyl]acetamide
CID 174333147
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752
(5-methyl-2-propan-2-ylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 82244528

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone (CID 174340514) is [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone is C[C@@H]1CN(C(C2=CCCC=C2)c2ccccc2)[C@@H](C)CN1C(=O)c1cccnc1.
What is the InChIKey of [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is RBJCSTFPXXZIJR-ZPVKFHTISA-N. The full InChI is InChI=1S/C25H29N3O/c1-19-18-28(25(29)23-14-9-15-26-16-23)20(2)17-27(19)24(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-7,9-16,19-20,24H,4,8,17-18H2,1-2H3/t19-,20+,24?/m0/s1.
What are the key properties of [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone?
[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 387.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 174340514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).