methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

C25H27N3O3 — CID 174340416

IUPACmethyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C2=CCCC=C2)c2ccccc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C25H27N3O3/c1-31-25(30)22-18-27(15-16-28(22)24(29)21-13-8-14-26-17-21)23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-6,8-14,17,22-23H,3,7,15-16,18H2,1H3
InChIKeyCEOJLAZEJAHBKQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate

methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (PubChem CID 174340416) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
PubChem CID174340416
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C2=CCCC=C2)c2ccccc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C25H27N3O3/c1-31-25(30)22-18-27(15-16-28(22)24(29)21-13-8-14-26-17-21)23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-6,8-14,17,22-23H,3,7,15-16,18H2,1H3
InChIKeyCEOJLAZEJAHBKQ-UHFFFAOYSA-N
XLogP3.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5S)-4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-2,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174340514
methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783646
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
methyl 1-(cyclopentanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783659
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
methyl (2S)-1-(piperidine-4-carbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 163173658
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162913099
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate (CID 174340416) is methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is COC(=O)C1CN(C(C2=CCCC=C2)c2ccccc2)CCN1C(=O)c1cccnc1.
What is the InChIKey of methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
The InChIKey is CEOJLAZEJAHBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-31-25(30)22-18-27(15-16-28(22)24(29)21-13-8-14-26-17-21)23(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-6,8-14,17,22-23H,3,7,15-16,18H2,1H3.
What are the key properties of methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate?
methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-1-(pyridine-3-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 174340416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).