4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C26H32N4O3 — CID 92637692

IUPAC4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C26H32N4O3/c1-33-24-10-6-5-9-21(24)16-28-25(31)22-17-27-18-29-23(22)15-19-11-13-30(14-12-19)26(32)20-7-3-2-4-8-20/h2-3,5-6,9-10,17-20H,4,7-8,11-16H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyCYQMEJYKPCILQV-FQEVSTJZSA-N
MW448.57 g/mol
LogP3.55
Rot. Bonds7

About 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide

4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 92637692) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID92637692
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC=CCC2)CC1
InChIInChI=1S/C26H32N4O3/c1-33-24-10-6-5-9-21(24)16-28-25(31)22-17-27-18-29-23(22)15-19-11-13-30(14-12-19)26(32)20-7-3-2-4-8-20/h2-3,5-6,9-10,17-20H,4,7-8,11-16H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyCYQMEJYKPCILQV-FQEVSTJZSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-[[1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637848
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(pyridine-2-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92637598
N-cyclopentyl-4-[[1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 92637770
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636739
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92636604
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92638073
1-(4-acetamidopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 87050810
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
N-[(2,4-dimethoxyphenyl)methyl]-4-propylpyrimidine-5-carboxamide
CID 77094958
(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 124686598
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 113200156
N-[(2-methoxyphenyl)methyl]-1-(5-pyridin-2-ylpyrazolidine-3-carbonyl)piperidine-4-carboxamide
CID 75551253

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 92637692) is 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide is COc1ccccc1CNC(=O)c1cncnc1CC1CCN(C(=O)[C@H]2CC=CCC2)CC1.
What is the InChIKey of 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is CYQMEJYKPCILQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-33-24-10-6-5-9-21(24)16-28-25(31)22-17-27-18-29-23(22)15-19-11-13-30(14-12-19)26(32)20-7-3-2-4-8-20/h2-3,5-6,9-10,17-20H,4,7-8,11-16H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]methyl]-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92637692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).