19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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

C38H42N6O5S — CID 143809644

IUPAC19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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)N1C3CCC34C1CN4C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cn(C)cn3)cc21
InChIInChI=1S/C38H42N6O5S/c1-41-19-32(39-21-41)50(47,48)40-35(45)23-9-11-26-29(15-23)43-20-37(36(46)44-30-13-14-38(30)31(44)18-42(38)2)17-28(37)27-16-24(49-3)10-12-25(27)34(43)33(26)22-7-5-4-6-8-22/h9-12,15-16,19,21-22,28,30-31H,4-8,13-14,17-18,20H2,1-3H3,(H,40,45)
InChIKeySJVUMIRSZSABFN-UHFFFAOYSA-N
MW694.86 g/mol
LogP4.76
Rot. Bonds6

About 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 143809644) has the molecular formula C38H42N6O5S and a molecular weight of 694.86 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 CID143809644
Molecular FormulaC38H42N6O5S
Molecular Weight694.86 g/mol
Exact Mass694.29
IUPAC Name19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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)N1C3CCC34C1CN4C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cn(C)cn3)cc21
InChIInChI=1S/C38H42N6O5S/c1-41-19-32(39-21-41)50(47,48)40-35(45)23-9-11-26-29(15-23)43-20-37(36(46)44-30-13-14-38(30)31(44)18-42(38)2)17-28(37)27-16-24(49-3)10-12-25(27)34(43)33(26)22-7-5-4-6-8-22/h9-12,15-16,19,21-22,28,30-31H,4-8,13-14,17-18,20H2,1-3H3,(H,40,45)
InChIKeySJVUMIRSZSABFN-UHFFFAOYSA-N
XLogP4.76
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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

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 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 143809644) is 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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)N1C3CCC34C1CN4C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3cn(C)cn3)cc21.
What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 SJVUMIRSZSABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O5S/c1-41-19-32(39-21-41)50(47,48)40-35(45)23-9-11-26-29(15-23)43-20-37(36(46)44-30-13-14-38(30)31(44)18-42(38)2)17-28(37)27-16-24(49-3)10-12-25(27)34(43)33(26)22-7-5-4-6-8-22/h9-12,15-16,19,21-22,28,30-31H,4-8,13-14,17-18,20H2,1-3H3,(H,40,45).
What are the key properties of 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 694.86 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-5-methoxy-10-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octane-5-carbonyl)-N-(1-methylimidazol-4-yl)sulfonyl-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 143809644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).