methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid

C27H34N4O6 — CID 162200373

IUPACmethyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccccn1
InChIInChI=1S/C14H18N2O3.C13H16N2O3/c1-19-13(18)14(8-4-2-5-9-14)16-12(17)11-7-3-6-10-15-11;16-11(10-6-2-5-9-14-10)15-13(12(17)18)7-3-1-4-8-13/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,17);2,5-6,9H,1,3-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyZRMRGLYOSZFNQA-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.29
Rot. Bonds6

About methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid

methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 162200373) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID162200373
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Namemethyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1(NC(=O)c2ccccn2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccccn1
InChIInChI=1S/C14H18N2O3.C13H16N2O3/c1-19-13(18)14(8-4-2-5-9-14)16-12(17)11-7-3-6-10-15-11;16-11(10-6-2-5-9-14-10)15-13(12(17)18)7-3-1-4-8-13/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,17);2,5-6,9H,1,3-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyZRMRGLYOSZFNQA-UHFFFAOYSA-N
XLogP3.29
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(1E)-cyclodecen-1-yl]-1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate
CID 135008716
N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 175814951
1-(cyclopentene-1-carbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(cyclopentene-1-carbonylamino)cyclohexane-1-carboxylate
CID 161429718
[1-(chloroamino)cyclohexyl]-pyridin-2-ylmethanone
CID 89244312
methyl 1-[[4-(dimethylamino)quinoline-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 166184609
1-[(3-methylpyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 62338755
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
CID 30806055
1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
methyl 1-[(2-phenylmethoxypyridine-4-carbonyl)amino]cyclopentane-1-carboxylate
CID 86834370
1-[(5-chloropyrazine-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 107371425
1-(pyridin-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16783827

Frequently Asked Questions

What is the IUPAC name of methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid (CID 162200373) is methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid is COC(=O)C1(NC(=O)c2ccccn2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)c1ccccn1.
What is the InChIKey of methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZRMRGLYOSZFNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.C13H16N2O3/c1-19-13(18)14(8-4-2-5-9-14)16-12(17)11-7-3-6-10-15-11;16-11(10-6-2-5-9-14-10)15-13(12(17)18)7-3-1-4-8-13/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,17);2,5-6,9H,1,3-4,7-8H2,(H,15,16)(H,17,18).
What are the key properties of methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid?
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162200373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).