4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile

C26H30N2O — CID 91000131

IUPAC4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile
SMILESCCCC1CCC2CC3(CCN2C1)Cc1cc(-c2ccc(C#N)cc2)ccc1O3
InChIInChI=1S/C26H30N2O/c1-2-3-20-6-10-24-16-26(12-13-28(24)18-20)15-23-14-22(9-11-25(23)29-26)21-7-4-19(17-27)5-8-21/h4-5,7-9,11,14,20,24H,2-3,6,10,12-13,15-16,18H2,1H3
InChIKeyAMVGKXLRXUABAX-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.57
Rot. Bonds3

About 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile

4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile (PubChem CID 91000131) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile
PubChem CID91000131
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile
SMILESCCCC1CCC2CC3(CCN2C1)Cc1cc(-c2ccc(C#N)cc2)ccc1O3
InChIInChI=1S/C26H30N2O/c1-2-3-20-6-10-24-16-26(12-13-28(24)18-20)15-23-14-22(9-11-25(23)29-26)21-7-4-19(17-27)5-8-21/h4-5,7-9,11,14,20,24H,2-3,6,10,12-13,15-16,18H2,1H3
InChIKeyAMVGKXLRXUABAX-UHFFFAOYSA-N
XLogP5.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-propyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzonitrile
CID 20500208
(8R,9aR)-5'-bromospiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];(8S,9aS)-5'-methylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran];methane
CID 158378765
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045306
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
CID 58940734
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509
1-(1'-cyclobutylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)-N,N-dimethylmethanamine
CID 66821868
4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylaniline;formaldehyde
CID 143841877
1'-(cyclopropylmethyl)spiro[3H-1-benzofuran-2,4'-piperidine]
CID 70607000
6-[(4-propylcyclohexyl)amino]pyridine-3-carbonitrile
CID 61371820

Frequently Asked Questions

What is the IUPAC name of 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile?
The IUPAC name of 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile (CID 91000131) is 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile.
What is the SMILES notation for 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile?
The canonical SMILES for 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile is CCCC1CCC2CC3(CCN2C1)Cc1cc(-c2ccc(C#N)cc2)ccc1O3.
What is the InChIKey of 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile?
The InChIKey is AMVGKXLRXUABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-2-3-20-6-10-24-16-26(12-13-28(24)18-20)15-23-14-22(9-11-25(23)29-26)21-7-4-19(17-27)5-8-21/h4-5,7-9,11,14,20,24H,2-3,6,10,12-13,15-16,18H2,1H3.
What are the key properties of 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile?
4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile has a molecular weight of 386.54 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propylspiro[1,2,3,4,6,7,9,9a-octahydroquinolizine-8,2'-3H-1-benzofuran]-5'-yl)benzonitrile is sourced from PubChem (CID 91000131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).