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

C30H30N4O3 — CID 174336345

IUPAC[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)C1C=CC=CC1)c1cccnc1
InChIInChI=1S/C30H30N4O3/c35-29(25-13-7-15-31-19-25)33-17-18-34(27(21-33)22-37-30(36)26-14-8-16-32-20-26)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-11,13-16,19-20,24,27-28H,12,17-18,21-22H2
InChIKeyXUVUOQPZRBPOTK-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.33
Rot. Bonds7

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

[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate (PubChem CID 174336345) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate
PubChem CID174336345
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)C1C=CC=CC1)c1cccnc1
InChIInChI=1S/C30H30N4O3/c35-29(25-13-7-15-31-19-25)33-17-18-34(27(21-33)22-37-30(36)26-14-8-16-32-20-26)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-11,13-16,19-20,24,27-28H,12,17-18,21-22H2
InChIKeyXUVUOQPZRBPOTK-UHFFFAOYSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]ethyl]acetamide
CID 174333147
N-[[1-benzhydryl-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl]-N-methyl-3-(tetrazol-1-yl)propanamide
CID 171797633
[(3S)-4-[(R)-(3-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 174339665
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(2S)-1-benzyl-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 125001348
2,2-diphenyl-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 108549584
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
(1,1-dioxo-2-phenyl-1,4-thiazinan-4-yl)-pyridin-3-ylmethanone
CID 110711424
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17369214

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate (CID 174336345) is [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate is O=C(OCC1CN(C(=O)c2cccnc2)CCN1C(c1ccccc1)C1C=CC=CC1)c1cccnc1.
What is the InChIKey of [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is XUVUOQPZRBPOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c35-29(25-13-7-15-31-19-25)33-17-18-34(27(21-33)22-37-30(36)26-14-8-16-32-20-26)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-11,13-16,19-20,24,27-28H,12,17-18,21-22H2.
What are the key properties of [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate?
[1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexa-2,4-dien-1-yl(phenyl)methyl]-4-(pyridine-3-carbonyl)piperazin-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 174336345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).