1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

C27H26N4O4 — CID 100837488

IUPAC1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O
InChIInChI=1S/C27H26N4O4/c1-2-29-25(33)26(34)30(27(29)35)17-22(32)31-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)28-31)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24H,2,9,14-15,17H2,1H3/b20-16-/t21-,24-/m0/s1
InChIKeyUGSHLKNKUVNHFB-KDDUWBTKSA-N
MW470.53 g/mol
LogP3.62
Rot. Bonds5

About 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (PubChem CID 100837488) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
PubChem CID100837488
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O
InChIInChI=1S/C27H26N4O4/c1-2-29-25(33)26(34)30(27(29)35)17-22(32)31-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)28-31)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24H,2,9,14-15,17H2,1H3/b20-16-/t21-,24-/m0/s1
InChIKeyUGSHLKNKUVNHFB-KDDUWBTKSA-N
XLogP3.62
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione with MolForge

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Related Compounds

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837970
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837976
diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 22305929
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
(3aR,6aS)-3-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98445684
(3aS,6aS)-3-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98431052
3-[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 4650852

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (CID 100837488) is 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O.
What is the InChIKey of 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is UGSHLKNKUVNHFB-KDDUWBTKSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-2-29-25(33)26(34)30(27(29)35)17-22(32)31-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)28-31)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24H,2,9,14-15,17H2,1H3/b20-16-/t21-,24-/m0/s1.
What are the key properties of 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 470.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 100837488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).