19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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

C35H43N5O5S — CID 86576822

IUPAC19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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)N1C[C@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C35H43N5O5S/c1-38(2)46(43,44)37-33(41)22-9-13-27-30(15-22)40-20-35(34(42)39-18-23-10-11-24(19-39)36-23)17-29(35)28-16-25(45-3)12-14-26(28)32(40)31(27)21-7-5-4-6-8-21/h9,12-16,21,23-24,29,36H,4-8,10-11,17-20H2,1-3H3,(H,37,41)/t23-,24+,29?,35?
InChIKeyWVRQVQYNLHTOMY-OCHBMKAOSA-N
MW645.83 g/mol
LogP4.35
Rot. Bonds6

About 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 86576822) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 CID86576822
Molecular FormulaC35H43N5O5S
Molecular Weight645.83 g/mol
Exact Mass645.30
IUPAC Name19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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)N1C[C@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C35H43N5O5S/c1-38(2)46(43,44)37-33(41)22-9-13-27-30(15-22)40-20-35(34(42)39-18-23-10-11-24(19-39)36-23)17-29(35)28-16-25(45-3)12-14-26(28)32(40)31(27)21-7-5-4-6-8-21/h9,12-16,21,23-24,29,36H,4-8,10-11,17-20H2,1-3H3,(H,37,41)/t23-,24+,29?,35?
InChIKeyWVRQVQYNLHTOMY-OCHBMKAOSA-N
XLogP4.35
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 86576822) is 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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)N1C[C@H]3CC[C@@H](C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 WVRQVQYNLHTOMY-OCHBMKAOSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-38(2)46(43,44)37-33(41)22-9-13-27-30(15-22)40-20-35(34(42)39-18-23-10-11-24(19-39)36-23)17-29(35)28-16-25(45-3)12-14-26(28)32(40)31(27)21-7-5-4-6-8-21/h9,12-16,21,23-24,29,36H,4-8,10-11,17-20H2,1-3H3,(H,37,41)/t23-,24+,29?,35?.
What are the key properties of 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 645.83 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 86576822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).