19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C41H48N6O5S — CID 71159580

IUPAC19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(c4ccccn4)CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C41H48N6O5S/c1-44(2)53(50,51)43-39(48)27-14-16-31-34(20-27)47-25-41(40(49)46-19-9-12-28-23-45(24-35(28)46)36-13-7-8-18-42-36)22-33(41)32-21-29(52-3)15-17-30(32)38(47)37(31)26-10-5-4-6-11-26/h7-8,13-18,20-21,26,28,33,35H,4-6,9-12,19,22-25H2,1-3H3,(H,43,48)
InChIKeyYAXFSZSPEAZUDZ-UHFFFAOYSA-N
MW736.94 g/mol
LogP5.91
Rot. Bonds7

About 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 71159580) has the molecular formula C41H48N6O5S and a molecular weight of 736.94 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

Compound Name19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
PubChem CID71159580
Molecular FormulaC41H48N6O5S
Molecular Weight736.94 g/mol
Exact Mass736.34
IUPAC Name19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(c4ccccn4)CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C41H48N6O5S/c1-44(2)53(50,51)43-39(48)27-14-16-31-34(20-27)47-25-41(40(49)46-19-9-12-28-23-45(24-35(28)46)36-13-7-8-18-42-36)22-33(41)32-21-29(52-3)15-17-30(32)38(47)37(31)26-10-5-4-6-11-26/h7-8,13-18,20-21,26,28,33,35H,4-6,9-12,19,22-25H2,1-3H3,(H,43,48)
InChIKeyYAXFSZSPEAZUDZ-UHFFFAOYSA-N
XLogP5.91
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 71159580) is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.
What is the SMILES notation for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The canonical SMILES for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(c4ccccn4)CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The InChIKey is YAXFSZSPEAZUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O5S/c1-44(2)53(50,51)43-39(48)27-14-16-31-34(20-27)47-25-41(40(49)46-19-9-12-28-23-45(24-35(28)46)36-13-7-8-18-42-36)22-33(41)32-21-29(52-3)15-17-30(32)38(47)37(31)26-10-5-4-6-11-26/h7-8,13-18,20-21,26,28,33,35H,4-6,9-12,19,22-25H2,1-3H3,(H,43,48).
What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 736.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(6-pyridin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 71159580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).