(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

C15H19N3O2 — CID 101081344

IUPAC(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESC[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIInChI=1S/C15H19N3O2/c1-9-15(20)17-11(8-19)6-10-7-16-12-4-3-5-13(14(10)12)18(9)2/h3-5,7,9,11,16,19H,6,8H2,1-2H3,(H,17,20)/t9-,11-/m1/s1
InChIKeyDMPYQGWADDMFCK-MWLCHTKSSA-N
MW273.34 g/mol
LogP1.03
Rot. Bonds1

About (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (PubChem CID 101081344) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.

Molecular Properties

Compound Name(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
PubChem CID101081344
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESC[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIInChI=1S/C15H19N3O2/c1-9-15(20)17-11(8-19)6-10-7-16-12-4-3-5-13(14(10)12)18(9)2/h3-5,7,9,11,16,19H,6,8H2,1-2H3,(H,17,20)/t9-,11-/m1/s1
InChIKeyDMPYQGWADDMFCK-MWLCHTKSSA-N
XLogP1.03
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The IUPAC name of (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (CID 101081344) is (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
What is the SMILES notation for (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The canonical SMILES for (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is C[C@@H]1C(=O)N[C@@H](CO)Cc2c[nH]c3cccc(c23)N1C.
What is the InChIKey of (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The InChIKey is DMPYQGWADDMFCK-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-15(20)17-11(8-19)6-10-7-16-12-4-3-5-13(14(10)12)18(9)2/h3-5,7,9,11,16,19H,6,8H2,1-2H3,(H,17,20)/t9-,11-/m1/s1.
What are the key properties of (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
(10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one has a molecular weight of 273.34 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-13-(hydroxymethyl)-9,10-dimethyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is sourced from PubChem (CID 101081344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).