ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate

C31H31N3O7 — CID 10257156

IUPACethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c3[nH]c(C(=O)OCC)c(C)c3c(C)c3[nH]c4cc5c(cc4c23)OCO5)c(C(C)=O)c1C
InChIInChI=1S/C31H31N3O7/c1-7-38-30(36)27-15(5)24(16(6)35)20(33-27)9-18-25-17-10-21-22(41-12-40-21)11-19(17)32-26(25)13(3)23-14(4)28(34-29(18)23)31(37)39-8-2/h10-11,32-34H,7-9,12H2,1-6H3
InChIKeyFVSSWAIFEVCFLB-UHFFFAOYSA-N
MW557.60 g/mol
LogP5.93
Rot. Bonds7

About ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate

ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate (PubChem CID 10257156) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate
PubChem CID10257156
Molecular FormulaC31H31N3O7
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Nameethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c3[nH]c(C(=O)OCC)c(C)c3c(C)c3[nH]c4cc5c(cc4c23)OCO5)c(C(C)=O)c1C
InChIInChI=1S/C31H31N3O7/c1-7-38-30(36)27-15(5)24(16(6)35)20(33-27)9-18-25-17-10-21-22(41-12-40-21)11-19(17)32-26(25)13(3)23-14(4)28(34-29(18)23)31(37)39-8-2/h10-11,32-34H,7-9,12H2,1-6H3
InChIKeyFVSSWAIFEVCFLB-UHFFFAOYSA-N
XLogP5.93
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-hydroxy-1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
CID 10052698
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10359772
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101036410
ethyl 8-chloro-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 12823093
ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 22902257
5,7-dioxa-11,15,20-triazahexacyclo[10.10.0.02,10.04,8.013,17.018,22]docosa-1(22),2,4(8),9,12,17-hexaene-14,16,19,21-tetrone
CID 11494023
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
ethyl 7-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylate
CID 661694
ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 35062161
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 44718303

Frequently Asked Questions

What is the IUPAC name of ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate?
The IUPAC name of ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate (CID 10257156) is ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate.
What is the SMILES notation for ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate?
The canonical SMILES for ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate is CCOC(=O)c1[nH]c(Cc2c3[nH]c(C(=O)OCC)c(C)c3c(C)c3[nH]c4cc5c(cc4c23)OCO5)c(C(C)=O)c1C.
What is the InChIKey of ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate?
The InChIKey is FVSSWAIFEVCFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7/c1-7-38-30(36)27-15(5)24(16(6)35)20(33-27)9-18-25-17-10-21-22(41-12-40-21)11-19(17)32-26(25)13(3)23-14(4)28(34-29(18)23)31(37)39-8-2/h10-11,32-34H,7-9,12H2,1-6H3.
What are the key properties of ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate?
ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate is sourced from PubChem (CID 10257156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).