1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C26H34N4O5 — CID 159219818

IUPAC1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCn1cccc1C(=O)NC1(C(=O)O)CCCCC1.Cn1cccc1C1=NC2(CCCCC2)C(=O)O1
InChIInChI=1S/C13H18N2O3.C13H16N2O2/c1-15-9-5-6-10(15)11(16)14-13(12(17)18)7-3-2-4-8-13;1-15-9-5-6-10(15)11-14-13(12(16)17-11)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,16)(H,17,18);5-6,9H,2-4,7-8H2,1H3
InChIKeyKRNSRVXVKTVXND-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.57
Rot. Bonds4

About 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 159219818) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID159219818
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESCn1cccc1C(=O)NC1(C(=O)O)CCCCC1.Cn1cccc1C1=NC2(CCCCC2)C(=O)O1
InChIInChI=1S/C13H18N2O3.C13H16N2O2/c1-15-9-5-6-10(15)11(16)14-13(12(17)18)7-3-2-4-8-13;1-15-9-5-6-10(15)11-14-13(12(16)17-11)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,16)(H,17,18);5-6,9H,2-4,7-8H2,1H3
InChIKeyKRNSRVXVKTVXND-UHFFFAOYSA-N
XLogP3.57
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 159209187
1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 161377506
1-[(5-methylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(5-methylthiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 161026527
4-methyl-1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341398
1-[(1-methyl-2-oxopyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119350667
1-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43639039
1-[(1-ethylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43638907
1-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 114608649
benzyl 1-[[4-[(dimethylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylate;2-[4-[(dimethylamino)methyl]phenyl]-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 161439146
1-[(1-methylindole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538552
1-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539118
1-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43350928

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 159219818) is 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is Cn1cccc1C(=O)NC1(C(=O)O)CCCCC1.Cn1cccc1C1=NC2(CCCCC2)C(=O)O1.
What is the InChIKey of 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is KRNSRVXVKTVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C13H16N2O2/c1-15-9-5-6-10(15)11(16)14-13(12(17)18)7-3-2-4-8-13;1-15-9-5-6-10(15)11-14-13(12(16)17-11)7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3,(H,14,16)(H,17,18);5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 482.58 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid;2-(1-methylpyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159219818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).