(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

C16H21N3O2 — CID 14058443

IUPAC(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCC(C)[C@@H]1Nc2cccc3[nH]cc(c23)C[C@@H](CO)NC1=O
InChIInChI=1S/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1
InChIKeyAXVANMLUKNGODF-NHYWBVRUSA-N
MW287.36 g/mol
LogP1.64
Rot. Bonds2

About (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one

(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (PubChem CID 14058443) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.

Molecular Properties

Compound Name(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
PubChem CID14058443
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
SMILESCC(C)[C@@H]1Nc2cccc3[nH]cc(c23)C[C@@H](CO)NC1=O
InChIInChI=1S/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1
InChIKeyAXVANMLUKNGODF-NHYWBVRUSA-N
XLogP1.64
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one with MolForge

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

Launch Full Analysis

Related Compounds

L-Tryptophan
CID 6305
Methylergometrine
CID 8226
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
Teleocidin B4
CID 72425
(2S,5S)-1,2,4,5,6,8-Hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one
CID 105000
Hypaphorine
CID 442106
Golotimod
CID 6992140
Ala-Trp
CID 85362

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The IUPAC name of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one (CID 14058443) is (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
What is the SMILES notation for (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The canonical SMILES for (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is CC(C)[C@@H]1Nc2cccc3[nH]cc(c23)C[C@@H](CO)NC1=O.
What is the InChIKey of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
The InChIKey is AXVANMLUKNGODF-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1.
What are the key properties of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one?
(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one has a molecular weight of 287.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one is sourced from PubChem (CID 14058443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).