13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H26BrN3O3 — CID 130452401

IUPAC13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCc1cc(Br)cc(C2(Cc3nc(=O)c(O)c4n3CC3CCCN3C4=O)CCCC2)c1
InChIInChI=1S/C23H26BrN3O3/c1-14-9-15(11-16(24)10-14)23(6-2-3-7-23)12-18-25-21(29)20(28)19-22(30)26-8-4-5-17(26)13-27(18)19/h9-11,17,28H,2-8,12-13H2,1H3
InChIKeyYHPHHFYXGHFDJT-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.69
Rot. Bonds3

About 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 130452401) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID130452401
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCc1cc(Br)cc(C2(Cc3nc(=O)c(O)c4n3CC3CCCN3C4=O)CCCC2)c1
InChIInChI=1S/C23H26BrN3O3/c1-14-9-15(11-16(24)10-14)23(6-2-3-7-23)12-18-25-21(29)20(28)19-22(30)26-8-4-5-17(26)13-27(18)19/h9-11,17,28H,2-8,12-13H2,1H3
InChIKeyYHPHHFYXGHFDJT-UHFFFAOYSA-N
XLogP3.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452112
(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
9-hydroxy-2-(oxetan-3-yl)-6-[(1-phenylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725973
6-[[1-(4-fluoro-3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430177
(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451981
6-[[1-(4-fluoro-3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3,3-trimethyl-4H-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 129285177
6-[[1-(3,4-diethylphenyl)cyclohexyl]methyl]-9-hydroxy-2-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452103
6-[(1-cyclohepta-1,3,6-trien-1-ylcyclopentyl)methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452448
6-[[1-(2,5-dichlorophenyl)cyclopentyl]methyl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725905
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430220
2-[1-(3-bromo-5-methylphenyl)cyclopentyl]acetonitrile
CID 129285142

Frequently Asked Questions

What is the IUPAC name of 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 130452401) is 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is Cc1cc(Br)cc(C2(Cc3nc(=O)c(O)c4n3CC3CCCN3C4=O)CCCC2)c1.
What is the InChIKey of 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is YHPHHFYXGHFDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-14-9-15(11-16(24)10-14)23(6-2-3-7-23)12-18-25-21(29)20(28)19-22(30)26-8-4-5-17(26)13-27(18)19/h9-11,17,28H,2-8,12-13H2,1H3.
What are the key properties of 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 472.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 130452401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).