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

C31H31NO4 — CID 132543100

IUPACmethyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H31NO4/c1-29(2)19-24(33)31(26(34)23-17-15-21(16-18-23)20-11-7-5-8-12-20)25(22-13-9-6-10-14-22)32-30(3,27(29)31)28(35)36-4/h5-18,25,27,32H,19H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyZSHBIORTXBWXGK-PWAZOUODSA-N
MW481.59 g/mol
LogP5.41
Rot. Bonds5

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

methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543100) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543100
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Namemethyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H31NO4/c1-29(2)19-24(33)31(26(34)23-17-15-21(16-18-23)20-11-7-5-8-12-20)25(22-13-9-6-10-14-22)32-30(3,27(29)31)28(35)36-4/h5-18,25,27,32H,19H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyZSHBIORTXBWXGK-PWAZOUODSA-N
XLogP5.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.41
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)-3,4,4-trimethyl-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)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543100) is methyl (1S,3S,6aR)-3,4,4-trimethyl-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)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)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)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is ZSHBIORTXBWXGK-PWAZOUODSA-N. The full InChI is InChI=1S/C31H31NO4/c1-29(2)19-24(33)31(26(34)23-17-15-21(16-18-23)20-11-7-5-8-12-20)25(22-13-9-6-10-14-22)32-30(3,27(29)31)28(35)36-4/h5-18,25,27,32H,19H2,1-4H3/t25-,27?,30-,31+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).