2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile

C26H38N2O — CID 139550087

IUPAC2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(N2C3CCCCC3C3CCC4OC5=C(CCCC5)C4C32)C(C#N)C1
InChIInChI=1S/C26H38N2O/c1-16-10-12-21(17(14-16)15-27)28-22-8-4-2-6-18(22)19-11-13-24-25(26(19)28)20-7-3-5-9-23(20)29-24/h16-19,21-22,24-26H,2-14H2,1H3
InChIKeySTPUILFQSKYRKT-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.81
Rot. Bonds1

About 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile

2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile (PubChem CID 139550087) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile
PubChem CID139550087
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(N2C3CCCCC3C3CCC4OC5=C(CCCC5)C4C32)C(C#N)C1
InChIInChI=1S/C26H38N2O/c1-16-10-12-21(17(14-16)15-27)28-22-8-4-2-6-18(22)19-11-13-24-25(26(19)28)20-7-3-5-9-23(20)29-24/h16-19,21-22,24-26H,2-14H2,1H3
InChIKeySTPUILFQSKYRKT-UHFFFAOYSA-N
XLogP5.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile with MolForge

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Related Compounds

(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
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CID 83227821
1,2,3-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophene-4-carbonitrile
CID 153488900
13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-ol
CID 77440560
2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64692762
5,8,10-trimethyl-2,3,4,4a,4b,5a,6,7,8,9,9a,9b,10,10a-tetradecahydro-1H-indeno[1,2-b]indole
CID 149417686
(1R,2S)-4-methylbicyclo[4.1.0]heptane-2-carbonitrile
CID 167531480
2-cyclohexylsulfonyl-4-methylcyclohexane-1-carbonitrile
CID 64691026
(4R)-2-bromo-4-methylcyclohexane-1-carbonitrile
CID 130748404
4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]benzonitrile
CID 123508103
5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
CID 77440573
2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64690063

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile (CID 139550087) is 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile is CC1CCC(N2C3CCCCC3C3CCC4OC5=C(CCCC5)C4C32)C(C#N)C1.
What is the InChIKey of 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile?
The InChIKey is STPUILFQSKYRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-16-10-12-21(17(14-16)15-27)28-22-8-4-2-6-18(22)19-11-13-24-25(26(19)28)20-7-3-5-9-23(20)29-24/h16-19,21-22,24-26H,2-14H2,1H3.
What are the key properties of 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile?
2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile has a molecular weight of 394.60 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b-hexadecahydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 139550087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).