2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile

C18H21N5O2 — CID 78324309

IUPAC2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
SMILESN#CCN1CN(C2CCC(CO)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C18H21N5O2/c19-6-8-22-11-23(13-3-1-12(10-24)2-4-13)16-14-5-7-20-17(14)21-9-15(16)18(22)25/h5,7,9,12-13,24H,1-4,8,10-11H2,(H,20,21)
InChIKeyYEXKSMKNDTTWPA-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.86
Rot. Bonds3

About 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile

2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile (PubChem CID 78324309) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile.

Molecular Properties

Compound Name2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
PubChem CID78324309
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
SMILESN#CCN1CN(C2CCC(CO)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C18H21N5O2/c19-6-8-22-11-23(13-3-1-12(10-24)2-4-13)16-14-5-7-20-17(14)21-9-15(16)18(22)25/h5,7,9,12-13,24H,1-4,8,10-11H2,(H,20,21)
InChIKeyYEXKSMKNDTTWPA-UHFFFAOYSA-N
XLogP1.86
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The IUPAC name of 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile (CID 78324309) is 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile.
What is the SMILES notation for 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The canonical SMILES for 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile is N#CCN1CN(C2CCC(CO)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The InChIKey is YEXKSMKNDTTWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-6-8-22-11-23(13-3-1-12(10-24)2-4-13)16-14-5-7-20-17(14)21-9-15(16)18(22)25/h5,7,9,12-13,24H,1-4,8,10-11H2,(H,20,21).
What are the key properties of 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[4-(hydroxymethyl)cyclohexyl]-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile is sourced from PubChem (CID 78324309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).