1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione

C30H35N5O3 — CID 178141224

IUPAC1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESCC1CCCCC1Oc1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1
InChIInChI=1S/C30H35N5O3/c1-20-5-3-4-6-26(20)38-25-11-7-21(8-12-25)17-34-18-23-10-9-22(15-24(23)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,20,26H,3-6,13-14,17-19H2,1-2H3,(H,32,36,37)
InChIKeyROIHNOMWNAYRCP-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.01
Rot. Bonds6

About 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione

1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141224) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione
PubChem CID178141224
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESCC1CCCCC1Oc1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1
InChIInChI=1S/C30H35N5O3/c1-20-5-3-4-6-26(20)38-25-11-7-21(8-12-25)17-34-18-23-10-9-22(15-24(23)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,20,26H,3-6,13-14,17-19H2,1-2H3,(H,32,36,37)
InChIKeyROIHNOMWNAYRCP-UHFFFAOYSA-N
XLogP5.01
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141356
1-[2-[2-[[4-[(2-bromo-6-fluorophenyl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178142548
1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141958
1-[2-[2-[[4-[(5-chloro-2-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141922
1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141982
1-[3-methyl-2-[2-(spiro[3.3]heptan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141522
1-[2-[6-[[4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141876
1-[2-[6-[[4-[(1R,2S)-2-fluorocyclohexyl]oxyphenyl]methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141699
1-[2-[2-[[4-[(2-fluoro-6-methylphenyl)methoxy]-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141855
1-[2-[2-[[4-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178142465
1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141843
1-[2-[(3S)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141530

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141224) is 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione is CC1CCCCC1Oc1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1.
What is the InChIKey of 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ROIHNOMWNAYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20-5-3-4-6-26(20)38-25-11-7-21(8-12-25)17-34-18-23-10-9-22(15-24(23)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,20,26H,3-6,13-14,17-19H2,1-2H3,(H,32,36,37).
What are the key properties of 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione?
1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 513.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[2-[[4-(2-methylcyclohexyl)oxyphenyl]methyl]-1,3-dihydroisoindol-5-yl]imidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).