10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

C16H15N5O2 — CID 10040978

IUPAC10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCc1nc2c3[nH]n(-c4ccccc4)c(=O)c3cnc2n1CCO
InChIInChI=1S/C16H15N5O2/c1-10-18-14-13-12(9-17-15(14)20(10)7-8-22)16(23)21(19-13)11-5-3-2-4-6-11/h2-6,9,19,22H,7-8H2,1H3
InChIKeyVJMAZXYBPBEDEC-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.36
Rot. Bonds3

About 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (PubChem CID 10040978) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.

Molecular Properties

Compound Name10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
PubChem CID10040978
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCc1nc2c3[nH]n(-c4ccccc4)c(=O)c3cnc2n1CCO
InChIInChI=1S/C16H15N5O2/c1-10-18-14-13-12(9-17-15(14)20(10)7-8-22)16(23)21(19-13)11-5-3-2-4-6-11/h2-6,9,19,22H,7-8H2,1H3
InChIKeyVJMAZXYBPBEDEC-UHFFFAOYSA-N
XLogP1.36
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The IUPAC name of 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (CID 10040978) is 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.
What is the SMILES notation for 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The canonical SMILES for 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is Cc1nc2c3[nH]n(-c4ccccc4)c(=O)c3cnc2n1CCO.
What is the InChIKey of 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The InChIKey is VJMAZXYBPBEDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-18-14-13-12(9-17-15(14)20(10)7-8-22)16(23)21(19-13)11-5-3-2-4-6-11/h2-6,9,19,22H,7-8H2,1H3.
What are the key properties of 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one has a molecular weight of 309.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxyethyl)-11-methyl-4-phenyl-3,4,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is sourced from PubChem (CID 10040978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).