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

C17H23N3O3 — CID 163038528

IUPAC(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)C[C@@H]2C(=O)Nc3cccc(c32)N1C
InChIInChI=1S/C17H23N3O3/c1-9(2)15-17(23)18-10(8-21)7-11-14-12(19-16(11)22)5-4-6-13(14)20(15)3/h4-6,9-11,15,21H,7-8H2,1-3H3,(H,18,23)(H,19,22)/t10-,11-,15-/m0/s1
InChIKeyKYWSVMSQMZBSDV-PGUXBMHVSA-N
MW317.39 g/mol
LogP1.06
Rot. Bonds2

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

(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione (PubChem CID 163038528) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione.

Molecular Properties

Compound Name(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione
PubChem CID163038528
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione
SMILESCC(C)[C@H]1C(=O)N[C@H](CO)C[C@@H]2C(=O)Nc3cccc(c32)N1C
InChIInChI=1S/C17H23N3O3/c1-9(2)15-17(23)18-10(8-21)7-11-14-12(19-16(11)22)5-4-6-13(14)20(15)3/h4-6,9-11,15,21H,7-8H2,1-3H3,(H,18,23)(H,19,22)/t10-,11-,15-/m0/s1
InChIKeyKYWSVMSQMZBSDV-PGUXBMHVSA-N
XLogP1.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione?
The IUPAC name of (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione (CID 163038528) is (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione.
What is the SMILES notation for (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione?
The canonical SMILES for (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione is CC(C)[C@H]1C(=O)N[C@H](CO)C[C@@H]2C(=O)Nc3cccc(c32)N1C.
What is the InChIKey of (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione?
The InChIKey is KYWSVMSQMZBSDV-PGUXBMHVSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-9(2)15-17(23)18-10(8-21)7-11-14-12(19-16(11)22)5-4-6-13(14)20(15)3/h4-6,9-11,15,21H,7-8H2,1-3H3,(H,18,23)(H,19,22)/t10-,11-,15-/m0/s1.
What are the key properties of (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione?
(1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione has a molecular weight of 317.39 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,13S)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4(15),5,7-triene-2,11-dione is sourced from PubChem (CID 163038528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).