benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

C26H32N2O5 — CID 67584303

IUPACbenzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(Cc2[nH]cc(C)c2CCCO)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C26H32N2O5/c1-17-15-27-22(20(17)10-7-13-29)14-23-21(11-12-24(30)32-3)18(2)25(28-23)26(31)33-16-19-8-5-4-6-9-19/h4-6,8-9,15,27-29H,7,10-14,16H2,1-3H3
InChIKeyWYFCXGDCNKEQCZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.94
Rot. Bonds11

About benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 67584303) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID67584303
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namebenzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(Cc2[nH]cc(C)c2CCCO)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C26H32N2O5/c1-17-15-27-22(20(17)10-7-13-29)14-23-21(11-12-24(30)32-3)18(2)25(28-23)26(31)33-16-19-8-5-4-6-9-19/h4-6,8-9,15,27-29H,7,10-14,16H2,1-3H3
InChIKeyWYFCXGDCNKEQCZ-UHFFFAOYSA-N
XLogP3.94
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 67840910
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
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869718
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10055672
2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11125590
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
ethyl 5-[[5-ethoxycarbonyl-3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 10812740
tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 10480119
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 67584303) is benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(Cc2[nH]cc(C)c2CCCO)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is WYFCXGDCNKEQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-15-27-22(20(17)10-7-13-29)14-23-21(11-12-24(30)32-3)18(2)25(28-23)26(31)33-16-19-8-5-4-6-9-19/h4-6,8-9,15,27-29H,7,10-14,16H2,1-3H3.
What are the key properties of benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67584303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).