ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

C44H54N6O4 — CID 102188974

IUPACethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(-c3nc4ccccc4nc3-c3[nH]c(Cc4[nH]c(C(=O)OCC)c(CC)c4C)c(CC)c3C)c(C)c2CC)c(C)c1CC
InChIInChI=1S/C44H54N6O4/c1-11-27-25(9)37(49-35(27)21-33-23(7)29(13-3)39(47-33)43(51)53-15-5)41-42(46-32-20-18-17-19-31(32)45-41)38-26(10)28(12-2)36(50-38)22-34-24(8)30(14-4)40(48-34)44(52)54-16-6/h17-20,47-50H,11-16,21-22H2,1-10H3
InChIKeyCCLKBYZVQIUTAB-UHFFFAOYSA-N
MW730.95 g/mol
LogP9.29
Rot. Bonds14

About ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 102188974) has the molecular formula C44H54N6O4 and a molecular weight of 730.95 g/mol. Its IUPAC name is ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID102188974
Molecular FormulaC44H54N6O4
Molecular Weight730.95 g/mol
Exact Mass730.42
IUPAC Nameethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(-c3nc4ccccc4nc3-c3[nH]c(Cc4[nH]c(C(=O)OCC)c(CC)c4C)c(CC)c3C)c(C)c2CC)c(C)c1CC
InChIInChI=1S/C44H54N6O4/c1-11-27-25(9)37(49-35(27)21-33-23(7)29(13-3)39(47-33)43(51)53-15-5)41-42(46-32-20-18-17-19-31(32)45-41)38-26(10)28(12-2)36(50-38)22-34-24(8)30(14-4)40(48-34)44(52)54-16-6/h17-20,47-50H,11-16,21-22H2,1-10H3
InChIKeyCCLKBYZVQIUTAB-UHFFFAOYSA-N
XLogP9.29
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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
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ethyl 5-[6-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-2-pyridinyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
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ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
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CID 101267439
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
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CID 23404533
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
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (CID 102188974) is ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2[nH]c(-c3nc4ccccc4nc3-c3[nH]c(Cc4[nH]c(C(=O)OCC)c(CC)c4C)c(CC)c3C)c(C)c2CC)c(C)c1CC.
What is the InChIKey of ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is CCLKBYZVQIUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O4/c1-11-27-25(9)37(49-35(27)21-33-23(7)29(13-3)39(47-33)43(51)53-15-5)41-42(46-32-20-18-17-19-31(32)45-41)38-26(10)28(12-2)36(50-38)22-34-24(8)30(14-4)40(48-34)44(52)54-16-6/h17-20,47-50H,11-16,21-22H2,1-10H3.
What are the key properties of ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 730.95 g/mol, XLogP of 9.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102188974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).