(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N7OS — CID 176506536

IUPAC(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnn2C)C1
InChIInChI=1S/C20H25N7OS/c1-24(12-18-21-5-6-29-18)10-15-3-4-17-16-7-14(9-27(17)19(15)28)8-26(11-16)20-22-13-23-25(20)2/h3-6,13-14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyYQLKZUSJZSEFJV-GOEBONIOSA-N
MW411.54 g/mol
LogP1.69
Rot. Bonds5

About (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506536) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176506536
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnn2C)C1
InChIInChI=1S/C20H25N7OS/c1-24(12-18-21-5-6-29-18)10-15-3-4-17-16-7-14(9-27(17)19(15)28)8-26(11-16)20-22-13-23-25(20)2/h3-6,13-14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyYQLKZUSJZSEFJV-GOEBONIOSA-N
XLogP1.69
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506615
(1R,9R)-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-11-(1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504863
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503707
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643197
(1R,9S)-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-11-(1,3-thiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502019
(1R,9S)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501952
(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-11-[(1-methyltriazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645781
(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641612
(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897223
(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896984
2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506536) is (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncnn2C)C1.
What is the InChIKey of (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YQLKZUSJZSEFJV-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-24(12-18-21-5-6-29-18)10-15-3-4-17-16-7-14(9-27(17)19(15)28)8-26(11-16)20-22-13-23-25(20)2/h3-6,13-14,16H,7-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.54 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-11-(2-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).