(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

C28H33N3O4 — CID 126490601

IUPAC(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23CC4CN(CCc5ccccc5)[C@H]4C2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C28H33N3O4/c1-18-8-9-21(35-2)14-22(18)26-15-20-16-31(13-10-19-6-4-3-5-7-19)23(20)28(26,34)12-11-27(17-26)24(32)29-25(33)30-27/h3-9,14,20,23,34H,10-13,15-17H2,1-2H3,(H2,29,30,32,33)/t20?,23-,26-,27+,28?/m1/s1
InChIKeyBBIBXDSLEFMEHS-SHTJDJHISA-N
MW475.59 g/mol
LogP2.68
Rot. Bonds5

About (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 126490601) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID126490601
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23CC4CN(CCc5ccccc5)[C@H]4C2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C28H33N3O4/c1-18-8-9-21(35-2)14-22(18)26-15-20-16-31(13-10-19-6-4-3-5-7-19)23(20)28(26,34)12-11-27(17-26)24(32)29-25(33)30-27/h3-9,14,20,23,34H,10-13,15-17H2,1-2H3,(H2,29,30,32,33)/t20?,23-,26-,27+,28?/m1/s1
InChIKeyBBIBXDSLEFMEHS-SHTJDJHISA-N
XLogP2.68
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 126490601) is (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is COc1ccc(C)c([C@]23CC4CN(CCc5ccccc5)[C@H]4C2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1.
What is the InChIKey of (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is BBIBXDSLEFMEHS-SHTJDJHISA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18-8-9-21(35-2)14-22(18)26-15-20-16-31(13-10-19-6-4-3-5-7-19)23(20)28(26,34)12-11-27(17-26)24(32)29-25(33)30-27/h3-9,14,20,23,34H,10-13,15-17H2,1-2H3,(H2,29,30,32,33)/t20?,23-,26-,27+,28?/m1/s1.
What are the key properties of (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 475.59 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 126490601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).