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

C29H30N2O7 — CID 3247133

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C29H30N2O7/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/h5-14,22,25H,15-17H2,1-4H3/t22-,25-,29-/m1/s1
InChIKeyXCAWTOMXRNLGDE-FZWQGKLBSA-N
MW518.57 g/mol
LogP2.09
Rot. Bonds8

About 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

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 (PubChem CID 3247133) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID3247133
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C29H30N2O7/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/h5-14,22,25H,15-17H2,1-4H3/t22-,25-,29-/m1/s1
InChIKeyXCAWTOMXRNLGDE-FZWQGKLBSA-N
XLogP2.09
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XCAWTOMXRNLGDE-FZWQGKLBSA-N. The full InChI is InChI=1S/C29H30N2O7/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/h5-14,22,25H,15-17H2,1-4H3/t22-,25-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3247133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).