(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione

C31H29ClN2O2 — CID 132505139

IUPAC(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)[C@]12C(=O)C[C@H](c1ccc(Cl)cc1)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C31H29ClN2O2/c1-30(2,3)28-31(29(36)34(33-28)24-12-8-5-9-13-24)26(19-14-21-10-6-4-7-11-21)25(20-27(31)35)22-15-17-23(32)18-16-22/h4-19,25-26H,20H2,1-3H3/b19-14+/t25-,26-,31-/m1/s1
InChIKeyNHTBKHQEJHQYRI-UMGYAGDDSA-N
MW497.04 g/mol
LogP7.16
Rot. Bonds4

About (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione

(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione (PubChem CID 132505139) has the molecular formula C31H29ClN2O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione.

Molecular Properties

Compound Name(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
PubChem CID132505139
Molecular FormulaC31H29ClN2O2
Molecular Weight497.04 g/mol
Exact Mass496.19
IUPAC Name(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)[C@]12C(=O)C[C@H](c1ccc(Cl)cc1)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C31H29ClN2O2/c1-30(2,3)28-31(29(36)34(33-28)24-12-8-5-9-13-24)26(19-14-21-10-6-4-7-11-21)25(20-27(31)35)22-15-17-23(32)18-16-22/h4-19,25-26H,20H2,1-3H3/b19-14+/t25-,26-,31-/m1/s1
InChIKeyNHTBKHQEJHQYRI-UMGYAGDDSA-N
XLogP7.16
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6R,7S)-1-tert-butyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-3,7-diphenyl-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
CID 132505142
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
(3R)-3-(4-chlorophenyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 7329476
(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048529
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 139227486
3-(4-chlorophenyl)-2-phenyl-5-[(E)-2-phenylethenyl]spiro[3H-pyrazole-4,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 102456308
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3-phenyl-10-[2-(trifluoromethyl)phenyl]-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532324
tert-butyl (1S,6S)-6-(4-chlorophenyl)-1-fluoro-4-oxo-2-[(E)-2-phenylethenyl]cyclohex-2-ene-1-carboxylate
CID 45102540
1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 56965008
(3S)-3-(4-chlorophenyl)-5-methyl-2-phenyl-3,4-dihydropyrazole
CID 102160984
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?
The IUPAC name of (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione (CID 132505139) is (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione.
What is the SMILES notation for (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?
The canonical SMILES for (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione is CC(C)(C)C1=NN(c2ccccc2)C(=O)[C@]12C(=O)C[C@H](c1ccc(Cl)cc1)[C@H]2/C=C/c1ccccc1.
What is the InChIKey of (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?
The InChIKey is NHTBKHQEJHQYRI-UMGYAGDDSA-N. The full InChI is InChI=1S/C31H29ClN2O2/c1-30(2,3)28-31(29(36)34(33-28)24-12-8-5-9-13-24)26(19-14-21-10-6-4-7-11-21)25(20-27(31)35)22-15-17-23(32)18-16-22/h4-19,25-26H,20H2,1-3H3/b19-14+/t25-,26-,31-/m1/s1.
What are the key properties of (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione?
(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione has a molecular weight of 497.04 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione is sourced from PubChem (CID 132505139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).