methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

C30H26N4O7S — CID 134835296

IUPACmethyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)C3
InChIInChI=1S/C30H26N4O7S/c1-18-9-11-20(12-10-18)42(38,39)17-31-29(36)28-26-27-22(14-23(32-26)30(37)40-2)21-7-3-4-8-24(21)33(27)16-25(35)34(28)15-19-6-5-13-41-19/h3-14,28H,15-17H2,1-2H3,(H,31,36)
InChIKeyOVLCYWPMICJVMV-UHFFFAOYSA-N
MW586.63 g/mol
LogP3.51
Rot. Bonds7

About methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (PubChem CID 134835296) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
PubChem CID134835296
Molecular FormulaC30H26N4O7S
Molecular Weight586.63 g/mol
Exact Mass586.15
IUPAC Namemethyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)C3
InChIInChI=1S/C30H26N4O7S/c1-18-9-11-20(12-10-18)42(38,39)17-31-29(36)28-26-27-22(14-23(32-26)30(37)40-2)21-7-3-4-8-24(21)33(27)16-25(35)34(28)15-19-6-5-13-41-19/h3-14,28H,15-17H2,1-2H3,(H,31,36)
InChIKeyOVLCYWPMICJVMV-UHFFFAOYSA-N
XLogP3.51
TPSA140.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate with MolForge

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Related Compounds

methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
CID 134835297
methyl 7-cyclohexyl-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
CID 134835263
methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
CID 102417625
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880
(2S)-1-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 7101882
ethyl 2-[[7-(4-methoxyphenyl)-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,11,13,15-hexaene-6-carbonyl]amino]acetate
CID 102417626
methyl 17-methoxy-13-(3-methoxy-3-oxoprop-1-en-2-yl)-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8,10,12(21),14(19),15,17-nonaene-10-carboxylate
CID 57408330
methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
CID 50936648
(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722196
methyl 3-(3-hydroxypropyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
CID 14669051
methyl 2-(1-cyanoethenyl)-6,8-dioxa-13,23-diazahexacyclo[11.10.1.03,11.05,9.014,19.020,24]tetracosa-1(24),3,5(9),10,14,16,18,20,22-nonaene-22-carboxylate
CID 57408215
methyl 19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxylate
CID 8016689

Frequently Asked Questions

What is the IUPAC name of methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The IUPAC name of methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (CID 134835296) is methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.
What is the SMILES notation for methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The canonical SMILES for methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is COC(=O)c1cc2c3ccccc3n3c2c(n1)C(C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)C3.
What is the InChIKey of methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The InChIKey is OVLCYWPMICJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-18-9-11-20(12-10-18)42(38,39)17-31-29(36)28-26-27-22(14-23(32-26)30(37)40-2)21-7-3-4-8-24(21)33(27)16-25(35)34(28)15-19-6-5-13-41-19/h3-14,28H,15-17H2,1-2H3,(H,31,36).
What are the key properties of methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate has a molecular weight of 586.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is sourced from PubChem (CID 134835296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).