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

C22H29N3O4 — CID 90228125

IUPAC(3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCCN1CC2C[C@]3(c4cc(OC)ccc4C)C[C@]4(CC[C@@]3(O)[C@@H]21)NC(=O)NC4=O
InChIInChI=1S/C22H29N3O4/c1-4-25-11-14-10-20(16-9-15(29-3)6-5-13(16)2)12-21(18(26)23-19(27)24-21)7-8-22(20,28)17(14)25/h5-6,9,14,17,28H,4,7-8,10-12H2,1-3H3,(H2,23,24,26,27)/t14?,17-,20-,21+,22-/m1/s1
InChIKeyNMGGQDFXGPAVTQ-CFGAJZKGSA-N
MW399.49 g/mol
LogP1.46
Rot. Bonds3

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

(3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228125) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228125
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCCN1CC2C[C@]3(c4cc(OC)ccc4C)C[C@]4(CC[C@@]3(O)[C@@H]21)NC(=O)NC4=O
InChIInChI=1S/C22H29N3O4/c1-4-25-11-14-10-20(16-9-15(29-3)6-5-13(16)2)12-21(18(26)23-19(27)24-21)7-8-22(20,28)17(14)25/h5-6,9,14,17,28H,4,7-8,10-12H2,1-3H3,(H2,23,24,26,27)/t14?,17-,20-,21+,22-/m1/s1
InChIKeyNMGGQDFXGPAVTQ-CFGAJZKGSA-N
XLogP1.46
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228125) is (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is CCN1CC2C[C@]3(c4cc(OC)ccc4C)C[C@]4(CC[C@@]3(O)[C@@H]21)NC(=O)NC4=O.
What is the InChIKey of (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is NMGGQDFXGPAVTQ-CFGAJZKGSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-25-11-14-10-20(16-9-15(29-3)6-5-13(16)2)12-21(18(26)23-19(27)24-21)7-8-22(20,28)17(14)25/h5-6,9,14,17,28H,4,7-8,10-12H2,1-3H3,(H2,23,24,26,27)/t14?,17-,20-,21+,22-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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 399.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)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 90228125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).