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

C29H29NO4 — CID 132543096

IUPACmethyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H29NO4/c1-27(2)17-22(31)29(24(32)21-15-14-18-10-8-9-13-20(18)16-21)23(19-11-6-5-7-12-19)30-28(3,25(27)29)26(33)34-4/h5-16,23,25,30H,17H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyNAKMJWBNPVQYEX-LAYJLTFMSA-N
MW455.55 g/mol
LogP4.90
Rot. Bonds4

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

methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543096) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543096
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Namemethyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H29NO4/c1-27(2)17-22(31)29(24(32)21-15-14-18-10-8-9-13-20(18)16-21)23(19-11-6-5-7-12-19)30-28(3,25(27)29)26(33)34-4/h5-16,23,25,30H,17H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyNAKMJWBNPVQYEX-LAYJLTFMSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.90
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-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-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-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543096) is methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccccc2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21.
What is the InChIKey of methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is NAKMJWBNPVQYEX-LAYJLTFMSA-N. The full InChI is InChI=1S/C29H29NO4/c1-27(2)17-22(31)29(24(32)21-15-14-18-10-8-9-13-20(18)16-21)23(19-11-6-5-7-12-19)30-28(3,25(27)29)26(33)34-4/h5-16,23,25,30H,17H2,1-4H3/t23-,25?,28-,29+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 4.90, 4 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-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).