methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate

C24H34N2O3 — CID 135008716

IUPACmethyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCC(/C2=C/CCCCCCCC2)C1
InChIInChI=1S/C24H34N2O3/c1-29-23(28)24(26-22(27)21-15-9-10-17-25-21)16-11-14-20(18-24)19-12-7-5-3-2-4-6-8-13-19/h9-10,12,15,17,20H,2-8,11,13-14,16,18H2,1H3,(H,26,27)/b19-12+
InChIKeyYYDNGEXUYZDYCT-XDHOZWIPSA-N
MW398.55 g/mol
LogP4.97
Rot. Bonds4

About methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate

methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate (PubChem CID 135008716) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
PubChem CID135008716
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Namemethyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCC(/C2=C/CCCCCCCC2)C1
InChIInChI=1S/C24H34N2O3/c1-29-23(28)24(26-22(27)21-15-9-10-17-25-21)16-11-14-20(18-24)19-12-7-5-3-2-4-6-8-13-19/h9-10,12,15,17,20H,2-8,11,13-14,16,18H2,1H3,(H,26,27)/b19-12+
InChIKeyYYDNGEXUYZDYCT-XDHOZWIPSA-N
XLogP4.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate (CID 135008716) is methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccn2)CCCC(/C2=C/CCCCCCCC2)C1.
What is the InChIKey of methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
The InChIKey is YYDNGEXUYZDYCT-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-23(28)24(26-22(27)21-15-9-10-17-25-21)16-11-14-20(18-24)19-12-7-5-3-2-4-6-8-13-19/h9-10,12,15,17,20H,2-8,11,13-14,16,18H2,1H3,(H,26,27)/b19-12+.
What are the key properties of methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate?
methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 135008716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).