benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate

C35H38N2O6 — CID 102206852

IUPACbenzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
SMILESCOC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c3c2CCc2ccccc2-3)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C35H38N2O6/c1-21-24(17-18-29(38)41-5)27(36-31(21)34(40)43-35(2,3)4)19-28-26-16-15-23-13-9-10-14-25(23)30(26)32(37-28)33(39)42-20-22-11-7-6-8-12-22/h6-14,36-37H,15-20H2,1-5H3
InChIKeyFXIPSSBQMLPJRQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP6.43
Rot. Bonds9

About benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate

benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate (PubChem CID 102206852) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
PubChem CID102206852
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Namebenzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
SMILESCOC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c3c2CCc2ccccc2-3)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C35H38N2O6/c1-21-24(17-18-29(38)41-5)27(36-31(21)34(40)43-35(2,3)4)19-28-26-16-15-23-13-9-10-14-25(23)30(26)32(37-28)33(39)42-20-22-11-7-6-8-12-22/h6-14,36-37H,15-20H2,1-5H3
InChIKeyFXIPSSBQMLPJRQ-UHFFFAOYSA-N
XLogP6.43
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?
The IUPAC name of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate (CID 102206852) is benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate is COC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c3c2CCc2ccccc2-3)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?
The InChIKey is FXIPSSBQMLPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-21-24(17-18-29(38)41-5)27(36-31(21)34(40)43-35(2,3)4)19-28-26-16-15-23-13-9-10-14-25(23)30(26)32(37-28)33(39)42-20-22-11-7-6-8-12-22/h6-14,36-37H,15-20H2,1-5H3.
What are the key properties of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?
benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate is sourced from PubChem (CID 102206852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).