methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C29H32N2O7 — CID 3247135

IUPACmethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C29H32N2O7/c1-30(2)27(35)24(33)15-22-23(32)14-20-17-31(26(34)19-8-6-5-7-9-19)29(25(20)22,28(36)38-4)16-18-10-12-21(37-3)13-11-18/h5-13,20,22,25H,14-17H2,1-4H3/t20-,22+,25+,29+/m0/s1
InChIKeyVHYXYFMGTVBKSC-OGGDKYLCSA-N
MW520.58 g/mol
LogP2.17
Rot. Bonds8

About methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247135) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247135
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Namemethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C29H32N2O7/c1-30(2)27(35)24(33)15-22-23(32)14-20-17-31(26(34)19-8-6-5-7-9-19)29(25(20)22,28(36)38-4)16-18-10-12-21(37-3)13-11-18/h5-13,20,22,25H,14-17H2,1-4H3/t20-,22+,25+,29+/m0/s1
InChIKeyVHYXYFMGTVBKSC-OGGDKYLCSA-N
XLogP2.17
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247133
methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247132
methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247155
methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247229
methyl (3R,3aR,4S,6aR)-2-benzoyl-3-benzyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247154
2-(4-methoxy-3,5-dimethylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 121879935
Methyl 1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 167507109
methyl (S)-5-fluoro-2-(4-methoxybenzyl)-3-oxo-1-(2-oxoethyl)isoindoline-1-carboxylate
CID 167507111
Methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxopropyl)isoindole-1-carboxylate
CID 167507113
Methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
CID 167507167
Methyl 5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 169003710
methyl (S)-1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 169003735

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 3247135) is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is VHYXYFMGTVBKSC-OGGDKYLCSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-30(2)27(35)24(33)15-22-23(32)14-20-17-31(26(34)19-8-6-5-7-9-19)29(25(20)22,28(36)38-4)16-18-10-12-21(37-3)13-11-18/h5-13,20,22,25H,14-17H2,1-4H3/t20-,22+,25+,29+/m0/s1.
What are the key properties of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).