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

C18H31N3 — CID 63151145

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C18H31N3/c1-2-5-15-7-8-16(13-19)18(12-15)21-11-4-10-20-9-3-6-17(20)14-21/h15-18H,2-12,14H2,1H3
InChIKeyFWIZNNPGNUBIJY-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.27
Rot. Bonds3

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 63151145) has the molecular formula C18H31N3 and a molecular weight of 289.47 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-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID63151145
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(N2CCCN3CCCC3C2)C1
InChIInChI=1S/C18H31N3/c1-2-5-15-7-8-16(13-19)18(12-15)21-11-4-10-20-9-3-6-17(20)14-21/h15-18H,2-12,14H2,1H3
InChIKeyFWIZNNPGNUBIJY-UHFFFAOYSA-N
XLogP3.27
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.27
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-propylcyclohexane-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-ethylcyclohexane-1-carbonitrile
CID 63150575
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-(4-cyclopropylpiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 61441188
2-[4-(dimethylamino)piperidin-1-yl]-4-propylcyclohexane-1-carbonitrile
CID 43585983
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-propylcyclohexane-1-carboxylic acid
CID 79935193
2-(3-ethylpiperidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 43584491
4-ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carbonitrile
CID 63362313
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 107454997
ethyl 1-(2-cyano-5-ethylcyclohexyl)piperidine-3-carboxylate
CID 43291771
4-tert-butyl-2-(4-propylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 63514177
2-(3-ethoxypiperidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 54985301

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-propylcyclohexane-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-propylcyclohexane-1-carbonitrile (CID 63151145) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-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-propylcyclohexane-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-propylcyclohexane-1-carbonitrile is CCCC1CCC(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-propylcyclohexane-1-carbonitrile?
The InChIKey is FWIZNNPGNUBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-2-5-15-7-8-16(13-19)18(12-15)21-11-4-10-20-9-3-6-17(20)14-21/h15-18H,2-12,14H2,1H3.
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-propylcyclohexane-1-carbonitrile?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 289.47 g/mol, XLogP of 3.27, 3 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-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 63151145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).