N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C15H27N3O — CID 49289387

IUPACN-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(NC1CCCCC1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H27N3O/c19-15(16-13-6-2-1-3-7-13)18-11-5-10-17-9-4-8-14(17)12-18/h13-14H,1-12H2,(H,16,19)
InChIKeyKNMBIQSQOUTPDK-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.20
Rot. Bonds1

About N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 49289387) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID49289387
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC NameN-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(NC1CCCCC1)N1CCCN2CCCC2C1
InChIInChI=1S/C15H27N3O/c19-15(16-13-6-2-1-3-7-13)18-11-5-10-17-9-4-8-14(17)12-18/h13-14H,1-12H2,(H,16,19)
InChIKeyKNMBIQSQOUTPDK-UHFFFAOYSA-N
XLogP2.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-cycloheptylpiperidine-1-carboxamide
CID 54054704
3-N-cyclohexyl-1-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 51055483
(3R)-1-N-cyclohexyl-3-N-cyclopropylpiperidine-1,3-dicarboxamide
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(3R)-N-cyclooctyl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95577956
N-(oxolan-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 115760770
(3R)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95168195
N-cyclohexyl-3-(dimethylamino)piperidine-1-carboxamide
CID 115613906
(3R)-N-cyclohexyl-3-methylpyrrolidine-1-carboxamide
CID 66581198
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493
2-[1-(cyclohexylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690079

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 49289387) is N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(NC1CCCCC1)N1CCCN2CCCC2C1.
What is the InChIKey of N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is KNMBIQSQOUTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c19-15(16-13-6-2-1-3-7-13)18-11-5-10-17-9-4-8-14(17)12-18/h13-14H,1-12H2,(H,16,19).
What are the key properties of N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 265.40 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 49289387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).