methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate

C20H22N2O4 — CID 10871929

IUPACmethyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate
SMILESCOC(=O)N1CC[C@H]2C=CC(=O)[C@@H]3N(Cc4ccccc4)C(=O)C[C@]23C1
InChIInChI=1S/C20H22N2O4/c1-26-19(25)21-10-9-15-7-8-16(23)18-20(15,13-21)11-17(24)22(18)12-14-5-3-2-4-6-14/h2-8,15,18H,9-13H2,1H3/t15-,18+,20+/m1/s1
InChIKeyLPJAXNCALYQZAY-BPAFIMBUSA-N
MW354.41 g/mol
LogP2.00
Rot. Bonds2

About methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate

methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate (PubChem CID 10871929) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate
PubChem CID10871929
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate
SMILESCOC(=O)N1CC[C@H]2C=CC(=O)[C@@H]3N(Cc4ccccc4)C(=O)C[C@]23C1
InChIInChI=1S/C20H22N2O4/c1-26-19(25)21-10-9-15-7-8-16(23)18-20(15,13-21)11-17(24)22(18)12-14-5-3-2-4-6-14/h2-8,15,18H,9-13H2,1H3/t15-,18+,20+/m1/s1
InChIKeyLPJAXNCALYQZAY-BPAFIMBUSA-N
XLogP2.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-benzyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110421891
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095
5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
methyl 4-[(1-benzylpyrrolidine-2-carbonyl)amino]piperidine-1-carboxylate
CID 51093260
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate?
The IUPAC name of methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate (CID 10871929) is methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate?
The canonical SMILES for methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate is COC(=O)N1CC[C@H]2C=CC(=O)[C@@H]3N(Cc4ccccc4)C(=O)C[C@]23C1.
What is the InChIKey of methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate?
The InChIKey is LPJAXNCALYQZAY-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-19(25)21-10-9-15-7-8-16(23)18-20(15,13-21)11-17(24)22(18)12-14-5-3-2-4-6-14/h2-8,15,18H,9-13H2,1H3/t15-,18+,20+/m1/s1.
What are the key properties of methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate?
methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7aR,10aR)-8-benzyl-7,9-dioxo-1,3,4,4a,7a,10-hexahydropyrrolo[2,3-i]isoquinoline-2-carboxylate is sourced from PubChem (CID 10871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).