4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C39H38N6O6S — CID 169147048

IUPAC4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2(CN3CCn4c(=O)c(C(=O)NCc5ccc(C#N)nc5)cc5cccc3c54)CC2)cc1
InChIInChI=1S/C39H38N6O6S/c1-50-32-12-7-27(8-13-32)24-44(25-28-9-14-33(51-2)15-10-28)52(48,49)39(16-17-39)26-43-18-19-45-36-30(4-3-5-35(36)43)20-34(38(45)47)37(46)42-23-29-6-11-31(21-40)41-22-29/h3-15,20,22H,16-19,23-26H2,1-2H3,(H,42,46)
InChIKeyLCVPYWZVRPEQHR-UHFFFAOYSA-N
MW718.84 g/mol
LogP4.60
Rot. Bonds13

About 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 169147048) has the molecular formula C39H38N6O6S and a molecular weight of 718.84 g/mol. Its IUPAC name is 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound Name4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID169147048
Molecular FormulaC39H38N6O6S
Molecular Weight718.84 g/mol
Exact Mass718.26
IUPAC Name4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2(CN3CCn4c(=O)c(C(=O)NCc5ccc(C#N)nc5)cc5cccc3c54)CC2)cc1
InChIInChI=1S/C39H38N6O6S/c1-50-32-12-7-27(8-13-32)24-44(25-28-9-14-33(51-2)15-10-28)52(48,49)39(16-17-39)26-43-18-19-45-36-30(4-3-5-35(36)43)20-34(38(45)47)37(46)42-23-29-6-11-31(21-40)41-22-29/h3-15,20,22H,16-19,23-26H2,1-2H3,(H,42,46)
InChIKeyLCVPYWZVRPEQHR-UHFFFAOYSA-N
XLogP4.60
TPSA146.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 169147048) is 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2(CN3CCn4c(=O)c(C(=O)NCc5ccc(C#N)nc5)cc5cccc3c54)CC2)cc1.
What is the InChIKey of 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is LCVPYWZVRPEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O6S/c1-50-32-12-7-27(8-13-32)24-44(25-28-9-14-33(51-2)15-10-28)52(48,49)39(16-17-39)26-43-18-19-45-36-30(4-3-5-35(36)43)20-34(38(45)47)37(46)42-23-29-6-11-31(21-40)41-22-29/h3-15,20,22H,16-19,23-26H2,1-2H3,(H,42,46).
What are the key properties of 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 718.84 g/mol, XLogP of 4.60, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 169147048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).