(1S,10S,13S)-1-hydroxy-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

C17H23N3O4 — CID 102093880

IUPAC(1S,10S,13S)-1-hydroxy-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@@]2(O)C(=O)Nc3cccc(c32)N1C
InChIInChI=1S/C17H23N3O4/c1-9(2)14-15(22)18-10(8-21)7-17(24)13-11(19-16(17)23)5-4-6-12(13)20(14)3/h4-6,9-10,14,21,24H,7-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,14-,17-/m0/s1
InChIKeyQJKOTTLCVZMZOP-NCHVAJSOSA-N
MW333.39 g/mol
LogP0.17
Rot. Bonds2

About (1S,10S,13S)-1-hydroxy-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)-1-hydroxy-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 102093880) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1S,10S,13S)-1-hydroxy-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)-1-hydroxy-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 CID102093880
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(1S,10S,13S)-1-hydroxy-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@@]2(O)C(=O)Nc3cccc(c32)N1C
InChIInChI=1S/C17H23N3O4/c1-9(2)14-15(22)18-10(8-21)7-17(24)13-11(19-16(17)23)5-4-6-12(13)20(14)3/h4-6,9-10,14,21,24H,7-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,14-,17-/m0/s1
InChIKeyQJKOTTLCVZMZOP-NCHVAJSOSA-N
XLogP0.17
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,13S)-1-hydroxy-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)-1-hydroxy-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 102093880) is (1S,10S,13S)-1-hydroxy-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)-1-hydroxy-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)-1-hydroxy-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@@]2(O)C(=O)Nc3cccc(c32)N1C.
What is the InChIKey of (1S,10S,13S)-1-hydroxy-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 QJKOTTLCVZMZOP-NCHVAJSOSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-9(2)14-15(22)18-10(8-21)7-17(24)13-11(19-16(17)23)5-4-6-12(13)20(14)3/h4-6,9-10,14,21,24H,7-8H2,1-3H3,(H,18,22)(H,19,23)/t10-,14-,17-/m0/s1.
What are the key properties of (1S,10S,13S)-1-hydroxy-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)-1-hydroxy-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 333.39 g/mol, XLogP of 0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,13S)-1-hydroxy-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 102093880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).