6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C18H17N5O2 — CID 2928733

IUPAC6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C18H17N5O2/c1-11-4-2-6-22-16(11)21-17-14(18(22)24)8-12(9-19)15(20)23(17)10-13-5-3-7-25-13/h2,4,6,8,13,20H,3,5,7,10H2,1H3/b20-15+
InChIKeyLXPORNOAUAQPHQ-HMMYKYKNSA-N
MW335.37 g/mol
LogP1.49
Rot. Bonds2

About 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 2928733) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID2928733
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C18H17N5O2/c1-11-4-2-6-22-16(11)21-17-14(18(22)24)8-12(9-19)15(20)23(17)10-13-5-3-7-25-13/h2,4,6,8,13,20H,3,5,7,10H2,1H3/b20-15+
InChIKeyLXPORNOAUAQPHQ-HMMYKYKNSA-N
XLogP1.49
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 2928733) is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is [H]/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is LXPORNOAUAQPHQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-11-4-2-6-22-16(11)21-17-14(18(22)24)8-12(9-19)15(20)23(17)10-13-5-3-7-25-13/h2,4,6,8,13,20H,3,5,7,10H2,1H3/b20-15+.
What are the key properties of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 2928733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).