(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

C24H33N3O4 — CID 126490712

IUPAC(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(C)[C@H](C)[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC1CC1
InChIInChI=1S/C24H33N3O4/c1-15-4-7-18(28)12-19(15)22-10-11-26(3)16(2)24(22,31)9-8-23(14-22)20(29)25-21(30)27(23)13-17-5-6-17/h4,7,12,16-17,28,31H,5-6,8-11,13-14H2,1-3H3,(H,25,29,30)/t16-,22-,23+,24-/m1/s1
InChIKeyJCXNUIIBGIWALH-UZPHGZDFSA-N
MW427.55 g/mol
LogP2.28
Rot. Bonds3

About (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 126490712) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID126490712
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(C)[C@H](C)[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC1CC1
InChIInChI=1S/C24H33N3O4/c1-15-4-7-18(28)12-19(15)22-10-11-26(3)16(2)24(22,31)9-8-23(14-22)20(29)25-21(30)27(23)13-17-5-6-17/h4,7,12,16-17,28,31H,5-6,8-11,13-14H2,1-3H3,(H,25,29,30)/t16-,22-,23+,24-/m1/s1
InChIKeyJCXNUIIBGIWALH-UZPHGZDFSA-N
XLogP2.28
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile
CID 126490689
(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
(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
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489989
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
CID 142397468
(3aR,5S,7aS,7bR)-1,3'-diethyl-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228133
(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
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 126490712) is (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1[C@]12CCN(C)[C@H](C)[C@]1(O)CC[C@]1(C2)C(=O)NC(=O)N1CC1CC1.
What is the InChIKey of (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is JCXNUIIBGIWALH-UZPHGZDFSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-15-4-7-18(28)12-19(15)22-10-11-26(3)16(2)24(22,31)9-8-23(14-22)20(29)25-21(30)27(23)13-17-5-6-17/h4,7,12,16-17,28,31H,5-6,8-11,13-14H2,1-3H3,(H,25,29,30)/t16-,22-,23+,24-/m1/s1.
What are the key properties of (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 427.55 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 126490712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).