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

C24H19NO5 — CID 162659613

IUPAC(1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CC4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C24H19NO5/c1-12-6-8-13(9-7-12)19-17-18(23(29)25(22(17)28)14-10-11-14)24(30-19)20(26)15-4-2-3-5-16(15)21(24)27/h2-9,14,17-19H,10-11H2,1H3/t17-,18-,19-/m1/s1
InChIKeyDMKHHMHFPPPYBQ-GUDVDZBRSA-N
MW401.42 g/mol
LogP2.65
Rot. Bonds2

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

(1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162659613) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-cyclopropyl-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,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162659613
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name(1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CC4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C24H19NO5/c1-12-6-8-13(9-7-12)19-17-18(23(29)25(22(17)28)14-10-11-14)24(30-19)20(26)15-4-2-3-5-16(15)21(24)27/h2-9,14,17-19H,10-11H2,1H3/t17-,18-,19-/m1/s1
InChIKeyDMKHHMHFPPPYBQ-GUDVDZBRSA-N
XLogP2.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-cyclopropyl-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,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162659613) is (1S,3aS,6aR)-5-cyclopropyl-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,6aR)-5-cyclopropyl-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,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CC4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is DMKHHMHFPPPYBQ-GUDVDZBRSA-N. The full InChI is InChI=1S/C24H19NO5/c1-12-6-8-13(9-7-12)19-17-18(23(29)25(22(17)28)14-10-11-14)24(30-19)20(26)15-4-2-3-5-16(15)21(24)27/h2-9,14,17-19H,10-11H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-5-cyclopropyl-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 401.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-cyclopropyl-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 162659613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).