(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

C21H24N6OS — CID 176506615

IUPAC(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
SMILESCN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cnccn2)C1
InChIInChI=1S/C21H24N6OS/c1-25(14-20-24-6-7-29-20)12-16-2-3-18-17-8-15(11-27(18)21(16)28)10-26(13-17)19-9-22-4-5-23-19/h2-7,9,15,17H,8,10-14H2,1H3/t15-,17+/m0/s1
InChIKeyIJLDGXJLJQOPTF-DOTOQJQBSA-N
MW408.53 g/mol
LogP2.35
Rot. Bonds5

About (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

(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 (PubChem CID 176506615) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176506615
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name(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
SMILESCN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cnccn2)C1
InChIInChI=1S/C21H24N6OS/c1-25(14-20-24-6-7-29-20)12-16-2-3-18-17-8-15(11-27(18)21(16)28)10-26(13-17)19-9-22-4-5-23-19/h2-7,9,15,17H,8,10-14H2,1H3/t15-,17+/m0/s1
InChIKeyIJLDGXJLJQOPTF-DOTOQJQBSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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-[[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
(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
(1R,9S)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-5-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506718
(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501801
(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644486
(1R,9S)-11-cycloheptyl-5-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500565
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(Cc1nccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2cnccn2)C1.
What is the InChIKey of (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?
The InChIKey is IJLDGXJLJQOPTF-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-25(14-20-24-6-7-29-20)12-16-2-3-18-17-8-15(11-27(18)21(16)28)10-26(13-17)19-9-22-4-5-23-19/h2-7,9,15,17H,8,10-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176506615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).