(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione

C13H12N2O4 — CID 137482043

IUPAC(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@]12C3[C@@H]1[C@@H]2[C@H]1Cn2cc(O)c(=O)c(O)c2C(=O)N31
InChIInChI=1S/C13H12N2O4/c1-13-6-4-2-14-3-5(16)9(17)10(18)8(14)12(19)15(4)11(13)7(6)13/h3-4,6-7,11,16,18H,2H2,1H3/t4-,6+,7+,11?,13+/m1/s1
InChIKeyRXJGUGKKEKHGKX-PKTSQFGYSA-N
MW260.25 g/mol
LogP-0.27
Rot. Bonds

About (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione

(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 137482043) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione
PubChem CID137482043
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@]12C3[C@@H]1[C@@H]2[C@H]1Cn2cc(O)c(=O)c(O)c2C(=O)N31
InChIInChI=1S/C13H12N2O4/c1-13-6-4-2-14-3-5(16)9(17)10(18)8(14)12(19)15(4)11(13)7(6)13/h3-4,6-7,11,16,18H,2H2,1H3/t4-,6+,7+,11?,13+/m1/s1
InChIKeyRXJGUGKKEKHGKX-PKTSQFGYSA-N
XLogP-0.27
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione 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

acetylene;11,13-dihydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;ethene
CID 145021014
10,12-dihydroxy-6-methyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130254940
13,13-difluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 175757461
10,12-dihydroxy-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255395
(3S,7R)-11-hydroxy-7,13-dimethylspiro[4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-9,12-dione
CID 130310631
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
7,9-dihydroxy-2,3-bis(2-methoxyethyl)-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 130255132
(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 160854336
(1R,11R,13R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-13-fluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328221
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione (CID 137482043) is (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione is C[C@@]12C3[C@@H]1[C@@H]2[C@H]1Cn2cc(O)c(=O)c(O)c2C(=O)N31.
What is the InChIKey of (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is RXJGUGKKEKHGKX-PKTSQFGYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-13-6-4-2-14-3-5(16)9(17)10(18)8(14)12(19)15(4)11(13)7(6)13/h3-4,6-7,11,16,18H,2H2,1H3/t4-,6+,7+,11?,13+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione?
(3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 260.25 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-11,13-dihydroxy-5-methyl-1,8-diazapentacyclo[8.4.0.03,8.04,6.05,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 137482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).