1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C30H33N5O2 — CID 178141356

IUPAC1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESC=C(c1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1)C1CCCC1
InChIInChI=1S/C30H33N5O2/c1-20(22-5-3-4-6-22)23-9-7-21(8-10-23)17-34-18-25-12-11-24(15-26(25)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,22H,1,3-6,13-14,17-19H2,2H3,(H,32,36,37)
InChIKeyWIDIEIXIKUBJFM-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141356) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
PubChem CID178141356
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
SMILESC=C(c1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1)C1CCCC1
InChIInChI=1S/C30H33N5O2/c1-20(22-5-3-4-6-22)23-9-7-21(8-10-23)17-34-18-25-12-11-24(15-26(25)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,22H,1,3-6,13-14,17-19H2,2H3,(H,32,36,37)
InChIKeyWIDIEIXIKUBJFM-UHFFFAOYSA-N
XLogP5.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[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-[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-[2-[[4-[(E)-2-ethenyl-3-fluoropent-2-enyl]phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-4-ethylidene-1,3-diazinan-2-one
CID 178141490
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-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoro-2-methylphenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141182
1-[2-[2-[[4-amino-2-(2-chloro-4,6-difluorophenoxy)pyrimidin-5-yl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
CID 178141153
N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide
CID 178142324
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 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) is 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is C=C(c1ccc(CN2Cc3ccc(-c4ncc(N5CCC(=O)NC5=O)n4C)cc3C2)cc1)C1CCCC1.
What is the InChIKey of 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is WIDIEIXIKUBJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-20(22-5-3-4-6-22)23-9-7-21(8-10-23)17-34-18-25-12-11-24(15-26(25)19-34)29-31-16-28(33(29)2)35-14-13-27(36)32-30(35)37/h7-12,15-16,22H,1,3-6,13-14,17-19H2,2H3,(H,32,36,37).
What are the key properties of 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?
1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 495.63 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-(1-cyclopentylethenyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).