2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone

C26H40N6O — CID 142379943

IUPAC2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
SMILESCC.CC.N#CCC1CCCCC1.O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CCCC1
InChIInChI=1S/C14H15N5O.C8H13N.2C2H6/c20-12(19-5-1-2-6-19)7-11-17-10-8-16-14-9(3-4-15-14)13(10)18-11;9-7-6-8-4-2-1-3-5-8;2*1-2/h3-4,8H,1-2,5-7H2,(H,15,16)(H,17,18);8H,1-6H2;2*1-2H3
InChIKeyBSMIQFZSUJCPCS-UHFFFAOYSA-N
MW452.65 g/mol
LogP6.14
Rot. Bonds3

About 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone

2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone (PubChem CID 142379943) has the molecular formula C26H40N6O and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
PubChem CID142379943
Molecular FormulaC26H40N6O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Name2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
SMILESCC.CC.N#CCC1CCCCC1.O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CCCC1
InChIInChI=1S/C14H15N5O.C8H13N.2C2H6/c20-12(19-5-1-2-6-19)7-11-17-10-8-16-14-9(3-4-15-14)13(10)18-11;9-7-6-8-4-2-1-3-5-8;2*1-2/h3-4,8H,1-2,5-7H2,(H,15,16)(H,17,18);8H,1-6H2;2*1-2H3
InChIKeyBSMIQFZSUJCPCS-UHFFFAOYSA-N
XLogP6.14
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 135142704
2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
CID 142379941
1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 167174900
2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
CID 163362976
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
N-(1H-imidazol-2-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142916
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide
CID 135142712
2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile
CID 167174968
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The IUPAC name of 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone (CID 142379943) is 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone.
What is the SMILES notation for 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The canonical SMILES for 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone is CC.CC.N#CCC1CCCCC1.O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)N1CCCC1.
What is the InChIKey of 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
The InChIKey is BSMIQFZSUJCPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O.C8H13N.2C2H6/c20-12(19-5-1-2-6-19)7-11-17-10-8-16-14-9(3-4-15-14)13(10)18-11;9-7-6-8-4-2-1-3-5-8;2*1-2/h3-4,8H,1-2,5-7H2,(H,15,16)(H,17,18);8H,1-6H2;2*1-2H3.
What are the key properties of 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone?
2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone has a molecular weight of 452.65 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone is sourced from PubChem (CID 142379943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).