2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile

C17H29N3 — CID 63150575

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C17H29N3/c1-2-14-6-7-15(12-18)17(11-14)20-10-4-9-19-8-3-5-16(19)13-20/h14-17H,2-11,13H2,1H3
InChIKeyZDFQQLVWCXEGBJ-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.87
Rot. Bonds2

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile (PubChem CID 63150575) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
PubChem CID63150575
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C17H29N3/c1-2-14-6-7-15(12-18)17(11-14)20-10-4-9-19-8-3-5-16(19)13-20/h14-17H,2-11,13H2,1H3
InChIKeyZDFQQLVWCXEGBJ-UHFFFAOYSA-N
XLogP2.87
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile with MolForge

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile
CID 63151145
4-ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carbonitrile
CID 63362313
ethyl 1-(2-cyano-5-ethylcyclohexyl)piperidine-3-carboxylate
CID 43291771
2-(3-ethylpiperidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 43584491
4-ethyl-2-(4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291498
4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile
CID 107404565
2-(8-azaspiro[4.5]decan-8-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63160347
4-ethyl-2-(3-methoxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 102957789
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-ethylcyclohexan-1-ol
CID 79935309
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-ethyl-N-propylcyclohexan-1-amine
CID 79928660

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile (CID 63150575) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(N2CCCN3CCCC3C2)C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is ZDFQQLVWCXEGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-2-14-6-7-15(12-18)17(11-14)20-10-4-9-19-8-3-5-16(19)13-20/h14-17H,2-11,13H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 275.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 63150575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).