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

C26H32N6O2 — CID 142379941

IUPAC2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
SMILESCC.N#CCC1CCCCC1.O=C(NCc1nc2c(cnc3[nH]ccc32)[nH]1)Oc1ccccc1
InChIInChI=1S/C16H13N5O2.C8H13N.C2H6/c22-16(23-10-4-2-1-3-5-10)19-9-13-20-12-8-18-15-11(6-7-17-15)14(12)21-13;9-7-6-8-4-2-1-3-5-8;1-2/h1-8H,9H2,(H,17,18)(H,19,22)(H,20,21);8H,1-6H2;1-2H3
InChIKeyJVDDOIMBODVMKH-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.23
Rot. Bonds4

About 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

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 (PubChem CID 142379941) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
PubChem CID142379941
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
SMILESCC.N#CCC1CCCCC1.O=C(NCc1nc2c(cnc3[nH]ccc32)[nH]1)Oc1ccccc1
InChIInChI=1S/C16H13N5O2.C8H13N.C2H6/c22-16(23-10-4-2-1-3-5-10)19-9-13-20-12-8-18-15-11(6-7-17-15)14(12)21-13;9-7-6-8-4-2-1-3-5-8;1-2/h1-8H,9H2,(H,17,18)(H,19,22)(H,20,21);8H,1-6H2;1-2H3
InChIKeyJVDDOIMBODVMKH-UHFFFAOYSA-N
XLogP6.23
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
CID 167174904
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
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
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)formamide
CID 167174908
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
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-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.N#CCC1CCCCC1.O=C(NCc1nc2c(cnc3[nH]ccc32)[nH]1)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JVDDOIMBODVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2.C8H13N.C2H6/c22-16(23-10-4-2-1-3-5-10)19-9-13-20-12-8-18-15-11(6-7-17-15)14(12)21-13;9-7-6-8-4-2-1-3-5-8;1-2/h1-8H,9H2,(H,17,18)(H,19,22)(H,20,21);8H,1-6H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 460.58 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142379941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).