9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate

C61H76N4O11S — CID 158116807

IUPAC9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3
InChIInChI=1S/C31H40N2O7S.C30H36N2O4/c1-31(2,3)40-30(35)33(17-18-39-41(5,36)37)20-23-13-9-10-14-24(23)28-27(21-11-7-6-8-12-21)25-16-15-22(29(34)38-4)19-26(25)32-28;1-30(2,3)36-29(34)31-16-17-32-25-18-21(28(33)35-4)14-15-24(25)26(20-10-6-5-7-11-20)27(32)23-13-9-8-12-22(23)19-31/h9-10,13-16,19,21,32H,6-8,11-12,17-18,20H2,1-5H3;8-9,12-15,18,20H,5-7,10-11,16-17,19H2,1-4H3
InChIKeyFRCMLYNOVYHWBW-UHFFFAOYSA-N
MW1073.36 g/mol
LogP13.28
Rot. Bonds11

About 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate

9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate (PubChem CID 158116807) has the molecular formula C61H76N4O11S and a molecular weight of 1073.36 g/mol. Its IUPAC name is 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate
PubChem CID158116807
Molecular FormulaC61H76N4O11S
Molecular Weight1073.36 g/mol
Exact Mass1072.52
IUPAC Name9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3
InChIInChI=1S/C31H40N2O7S.C30H36N2O4/c1-31(2,3)40-30(35)33(17-18-39-41(5,36)37)20-23-13-9-10-14-24(23)28-27(21-11-7-6-8-12-21)25-16-15-22(29(34)38-4)19-26(25)32-28;1-30(2,3)36-29(34)31-16-17-32-25-18-21(28(33)35-4)14-15-24(25)26(20-10-6-5-7-11-20)27(32)23-13-9-8-12-22(23)19-31/h9-10,13-16,19,21,32H,6-8,11-12,17-18,20H2,1-5H3;8-9,12-15,18,20H,5-7,10-11,16-17,19H2,1-4H3
InChIKeyFRCMLYNOVYHWBW-UHFFFAOYSA-N
XLogP13.28
TPSA175.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.36
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate?
The IUPAC name of 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate (CID 158116807) is 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate?
The canonical SMILES for 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3.
What is the InChIKey of 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate?
The InChIKey is FRCMLYNOVYHWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7S.C30H36N2O4/c1-31(2,3)40-30(35)33(17-18-39-41(5,36)37)20-23-13-9-10-14-24(23)28-27(21-11-7-6-8-12-21)25-16-15-22(29(34)38-4)19-26(25)32-28;1-30(2,3)36-29(34)31-16-17-32-25-18-21(28(33)35-4)14-15-24(25)26(20-10-6-5-7-11-20)27(32)23-13-9-8-12-22(23)19-31/h9-10,13-16,19,21,32H,6-8,11-12,17-18,20H2,1-5H3;8-9,12-15,18,20H,5-7,10-11,16-17,19H2,1-4H3.
What are the key properties of 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate?
9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate has a molecular weight of 1073.36 g/mol, XLogP of 13.28, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]methyl]phenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158116807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).