(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H29N3O4 — CID 163081407

IUPAC(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H29N3O4/c1-17-14-18(2)26-22(15-17)30(29(37)31-26)25-24(23(32-30)16-20-8-10-21(34)11-9-20)27(35)33(28(25)36)13-12-19-6-4-3-5-7-19/h3-11,14-15,23-25,32,34H,12-13,16H2,1-2H3,(H,31,37)/t23-,24-,25-,30+/m1/s1
InChIKeyJSLZSEDPJJJCGU-GBRARVNLSA-N
MW495.58 g/mol
LogP3.21
Rot. Bonds5

About (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 163081407) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID163081407
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H29N3O4/c1-17-14-18(2)26-22(15-17)30(29(37)31-26)25-24(23(32-30)16-20-8-10-21(34)11-9-20)27(35)33(28(25)36)13-12-19-6-4-3-5-7-19/h3-11,14-15,23-25,32,34H,12-13,16H2,1-2H3,(H,31,37)/t23-,24-,25-,30+/m1/s1
InChIKeyJSLZSEDPJJJCGU-GBRARVNLSA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1R,3R,3aR,6aS)-1-benzyl-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26883275
7'-chloro-1-[(4-hydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838855
1-[(4-hydroxyphenyl)methyl]-6',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4838862
(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029285
(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29053436
2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 163081503
(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125344934
(1S,3R,3aR,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26879899
(1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95372571
(1S,3S,3aR,6aR)-7'-chloro-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163081282
(1R,3S,3aS,6aS)-5'-ethyl-1-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125386034
(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162926820

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 163081407) is (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(C)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is JSLZSEDPJJJCGU-GBRARVNLSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-17-14-18(2)26-22(15-17)30(29(37)31-26)25-24(23(32-30)16-20-8-10-21(34)11-9-20)27(35)33(28(25)36)13-12-19-6-4-3-5-7-19/h3-11,14-15,23-25,32,34H,12-13,16H2,1-2H3,(H,31,37)/t23-,24-,25-,30+/m1/s1.
What are the key properties of (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 495.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aS)-1-[(4-hydroxyphenyl)methyl]-5',7'-dimethyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 163081407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).