[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate

C31H36N4O5 — CID 57479449

IUPAC[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate
SMILESCOc1ccc(-c2cnc(C(=O)NOC(=O)C3CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C31H36N4O5/c1-19-15-20(2)27(21(3)16-19)34-31(38)33-26-17-24(22-11-13-25(39-4)14-12-22)18-32-28(26)29(36)35-40-30(37)23-9-7-5-6-8-10-23/h11-18,23H,5-10H2,1-4H3,(H,35,36)(H2,33,34,38)
InChIKeyFWGBGIAVJBZNHG-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.48
Rot. Bonds6

About [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate

[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate (PubChem CID 57479449) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate.

Molecular Properties

Compound Name[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate
PubChem CID57479449
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate
SMILESCOc1ccc(-c2cnc(C(=O)NOC(=O)C3CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIInChI=1S/C31H36N4O5/c1-19-15-20(2)27(21(3)16-19)34-31(38)33-26-17-24(22-11-13-25(39-4)14-12-22)18-32-28(26)29(36)35-40-30(37)23-9-7-5-6-8-10-23/h11-18,23H,5-10H2,1-4H3,(H,35,36)(H2,33,34,38)
InChIKeyFWGBGIAVJBZNHG-UHFFFAOYSA-N
XLogP6.48
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{2-[3-(2,6-Diisopropyl-phenyl)-ureido]-1-methyl-1-pyridin-2-yl-ethyl}-4-methoxy-benzamide
CID 10323227
(4aR)-9-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884221
(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884287
N-[2-(4-methoxyphenyl)phenyl]pyridine-2-carboxamide
CID 141538815
5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]-N-oxobenzamide
CID 118509025
(e)-5-[4-Acetylamino-3-(methoxycarbonyl)-styryl]-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-meth-ylpyridinium bromide
CID 129757042
Methyl 3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
CID 135008082
trans-methyl (1R,3S)-3-(4-methoxyphenyl)-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
CID 176425597
6-(2-methoxy-5-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 10249701
(2S)-Cyclohexyl({[5-[4-(methyloxy)phenyl]-3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-2-pyridinyl]carbonyl}amino)ethanoic acid
CID 11519570
1-[[5-(4-Methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 11599175
N-[1-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-2-pyridin-2-ylpropan-2-yl]-4-methoxybenzamide;hydrochloride
CID 19820741

Frequently Asked Questions

What is the IUPAC name of [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate?
The IUPAC name of [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate (CID 57479449) is [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate.
What is the SMILES notation for [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate?
The canonical SMILES for [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate is COc1ccc(-c2cnc(C(=O)NOC(=O)C3CCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1.
What is the InChIKey of [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate?
The InChIKey is FWGBGIAVJBZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-19-15-20(2)27(21(3)16-19)34-31(38)33-26-17-24(22-11-13-25(39-4)14-12-22)18-32-28(26)29(36)35-40-30(37)23-9-7-5-6-8-10-23/h11-18,23H,5-10H2,1-4H3,(H,35,36)(H2,33,34,38).
What are the key properties of [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate?
[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate has a molecular weight of 544.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino] cycloheptanecarboxylate is sourced from PubChem (CID 57479449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).