methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

C37H35NO4 — CID 132543101

IUPACmethyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C37H35NO4/c1-35(2)24-30(39)37(32(40)29-21-19-27(20-22-29)26-15-9-5-10-16-26)31(28-17-11-6-12-18-28)38-36(33(35)37,34(41)42-3)23-25-13-7-4-8-14-25/h4-22,31,33,38H,23-24H2,1-3H3/t31-,33?,36-,37+/m0/s1
InChIKeyFHTRBYGGOLBRQS-BQKZEGPBSA-N
MW557.69 g/mol
LogP6.64
Rot. Bonds7

About methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543101) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543101
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Namemethyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C37H35NO4/c1-35(2)24-30(39)37(32(40)29-21-19-27(20-22-29)26-15-9-5-10-16-26)31(28-17-11-6-12-18-28)38-36(33(35)37,34(41)42-3)23-25-13-7-4-8-14-25/h4-22,31,33,38H,23-24H2,1-3H3/t31-,33?,36-,37+/m0/s1
InChIKeyFHTRBYGGOLBRQS-BQKZEGPBSA-N
XLogP6.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543101) is methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21.
What is the InChIKey of methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is FHTRBYGGOLBRQS-BQKZEGPBSA-N. The full InChI is InChI=1S/C37H35NO4/c1-35(2)24-30(39)37(32(40)29-21-19-27(20-22-29)26-15-9-5-10-16-26)31(28-17-11-6-12-18-28)38-36(33(35)37,34(41)42-3)23-25-13-7-4-8-14-25/h4-22,31,33,38H,23-24H2,1-3H3/t31-,33?,36-,37+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).