2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

C27H33N3O4 — CID 123968766

IUPAC2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c(C23CCN(Cc4ccccc4)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C27H33N3O4/c1-18-9-10-21(34-3)15-22(18)25-13-14-30(16-20-7-5-4-6-8-20)19(2)27(25,33)12-11-26(17-25)23(31)28-24(32)29-26/h4-10,15,19,33H,11-14,16-17H2,1-3H3,(H2,28,29,31,32)
InChIKeyTVRIDAAOZREKBU-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.03
Rot. Bonds4

About 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 123968766) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID123968766
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c(C23CCN(Cc4ccccc4)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C27H33N3O4/c1-18-9-10-21(34-3)15-22(18)25-13-14-30(16-20-7-5-4-6-8-20)19(2)27(25,33)12-11-26(17-25)23(31)28-24(32)29-26/h4-10,15,19,33H,11-14,16-17H2,1-3H3,(H2,28,29,31,32)
InChIKeyTVRIDAAOZREKBU-UHFFFAOYSA-N
XLogP3.03
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-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

(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(3-methylbut-2-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490590
(1R,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490795
8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123154170
(1R,9R,10S,13S)-17-benzyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;methane
CID 157478067
(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
(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
(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
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813
(4R,5S,8S,10R)-5-hydroxy-13-methoxy-3-(2,2,2-trifluoroethyl)spiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490388
(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
CID 163580176
1,3'-diethyl-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 123535248

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 123968766) is 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is COc1ccc(C)c(C23CCN(Cc4ccccc4)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1.
What is the InChIKey of 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is TVRIDAAOZREKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18-9-10-21(34-3)15-22(18)25-13-14-30(16-20-7-5-4-6-8-20)19(2)27(25,33)12-11-26(17-25)23(31)28-24(32)29-26/h4-10,15,19,33H,11-14,16-17H2,1-3H3,(H2,28,29,31,32).
What are the key properties of 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 463.58 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 123968766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).