5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile

C15H12N6O — CID 135139621

IUPAC5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile
SMILESCc1ccc2c(c1)-n1nnc(CO)c1Cc1c(C#N)ncn1-2
InChIInChI=1S/C15H12N6O/c1-9-2-3-12-15(4-9)21-14(11(7-22)18-19-21)5-13-10(6-16)17-8-20(12)13/h2-4,8,22H,5,7H2,1H3
InChIKeyUSTUAHJJWPIOQL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.03
Rot. Bonds1

About 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile

5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile (PubChem CID 135139621) has the molecular formula C15H12N6O and a molecular weight of 292.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile
PubChem CID135139621
Molecular FormulaC15H12N6O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile
SMILESCc1ccc2c(c1)-n1nnc(CO)c1Cc1c(C#N)ncn1-2
InChIInChI=1S/C15H12N6O/c1-9-2-3-12-15(4-9)21-14(11(7-22)18-19-21)5-13-10(6-16)17-8-20(12)13/h2-4,8,22H,5,7H2,1H3
InChIKeyUSTUAHJJWPIOQL-UHFFFAOYSA-N
XLogP1.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile (CID 135139621) is 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile is Cc1ccc2c(c1)-n1nnc(CO)c1Cc1c(C#N)ncn1-2.
What is the InChIKey of 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile?
The InChIKey is USTUAHJJWPIOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O/c1-9-2-3-12-15(4-9)21-14(11(7-22)18-19-21)5-13-10(6-16)17-8-20(12)13/h2-4,8,22H,5,7H2,1H3.
What are the key properties of 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile?
5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile has a molecular weight of 292.30 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carbonitrile is sourced from PubChem (CID 135139621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).