6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C33H33N3O7 — CID 23848036

IUPAC6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1cc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)N32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C33H33N3O7/c1-42-25-18-23(24(36(40)41)19-26(25)43-2)29-28(31(37)21-14-8-4-9-15-21)27(20-12-6-3-7-13-20)30-32(38)34(33(39)35(29)30)22-16-10-5-11-17-22/h3-4,6-9,12-15,18-19,22,27-30H,5,10-11,16-17H2,1-2H3
InChIKeyGHSDCLKMUIUSBD-UHFFFAOYSA-N
MW583.64 g/mol
LogP5.92
Rot. Bonds8

About 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 23848036) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID23848036
Molecular FormulaC33H33N3O7
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1cc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)N32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C33H33N3O7/c1-42-25-18-23(24(36(40)41)19-26(25)43-2)29-28(31(37)21-14-8-4-9-15-21)27(20-12-6-3-7-13-20)30-32(38)34(33(39)35(29)30)22-16-10-5-11-17-22/h3-4,6-9,12-15,18-19,22,27-30H,5,10-11,16-17H2,1-2H3
InChIKeyGHSDCLKMUIUSBD-UHFFFAOYSA-N
XLogP5.92
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-benzoyl-5-(4-methoxy-3-nitrophenyl)-7-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]acetate
CID 23912486
[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529316
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 5006640
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863876
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360524
4-[[3-(5-bromo-2-methoxyphenyl)-5-cyclohexyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]methyl]-3-nitrobenzamide
CID 3779580
(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6556874
(3S,3aR,6aS)-5-(4-bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557390
3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 3775880
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 23848036) is 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is COc1cc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C3C(=O)N(C4CCCCC4)C(=O)N32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is GHSDCLKMUIUSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-42-25-18-23(24(36(40)41)19-26(25)43-2)29-28(31(37)21-14-8-4-9-15-21)27(20-12-6-3-7-13-20)30-32(38)34(33(39)35(29)30)22-16-10-5-11-17-22/h3-4,6-9,12-15,18-19,22,27-30H,5,10-11,16-17H2,1-2H3.
What are the key properties of 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 583.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-cyclohexyl-5-(4,5-dimethoxy-2-nitrophenyl)-7-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 23848036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).