(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C29H23NO7 — CID 98173862

IUPAC(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC
InChIInChI=1S/C29H23NO7/c1-15-8-10-16(11-9-15)24-22-23(29(37-24)25(31)18-6-4-5-7-19(18)26(29)32)28(34)30(27(22)33)17-12-13-20(35-2)21(14-17)36-3/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeyUNNPNGIHDYOYIK-RBZQAINGSA-N
MW497.50 g/mol
LogP3.71
Rot. Bonds4

About (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98173862) has the molecular formula C29H23NO7 and a molecular weight of 497.50 g/mol. Its IUPAC name is (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98173862
Molecular FormulaC29H23NO7
Molecular Weight497.50 g/mol
Exact Mass497.15
IUPAC Name(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC
InChIInChI=1S/C29H23NO7/c1-15-8-10-16(11-9-15)24-22-23(29(37-24)25(31)18-6-4-5-7-19(18)26(29)32)28(34)30(27(22)33)17-12-13-20(35-2)21(14-17)36-3/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1
InChIKeyUNNPNGIHDYOYIK-RBZQAINGSA-N
XLogP3.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone 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

(1S,3aR,6aR)-1-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547369
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124712768
(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871302
5-(4-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2840582
(1S,3aR,6aS)-5-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547771
(1R,3aR,6aS)-5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 92512555
5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3565145
(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108104
(1R,3aS,6aS)-5-(4-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834509
1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2859111
(1R,3aS,6aS)-1-(4-bromophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6968433
(1R,3aS,6aS)-5-(4-iodophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216318

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98173862) is (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC.
What is the InChIKey of (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is UNNPNGIHDYOYIK-RBZQAINGSA-N. The full InChI is InChI=1S/C29H23NO7/c1-15-8-10-16(11-9-15)24-22-23(29(37-24)25(31)18-6-4-5-7-19(18)26(29)32)28(34)30(27(22)33)17-12-13-20(35-2)21(14-17)36-3/h4-14,22-24H,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 497.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-5-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98173862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).