[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate

C34H42N4O7S — CID 25015171

IUPAC[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate
SMILESCOc1ccc2c(c1)C1CC1(COC(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O7S/c1-36(2)46(41,42)35-32(39)23-9-11-26-29(17-23)38-20-34(21-45-33(40)37-13-15-44-16-14-37)19-28(34)27-18-24(43-3)10-12-25(27)31(38)30(26)22-7-5-4-6-8-22/h9-12,17-18,22,28H,4-8,13-16,19-21H2,1-3H3,(H,35,39)
InChIKeyIWWRLUKIKYDKKQ-UHFFFAOYSA-N
MW650.80 g/mol
LogP4.86
Rot. Bonds7

About [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate

[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate (PubChem CID 25015171) has the molecular formula C34H42N4O7S and a molecular weight of 650.80 g/mol. Its IUPAC name is [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate
PubChem CID25015171
Molecular FormulaC34H42N4O7S
Molecular Weight650.80 g/mol
Exact Mass650.28
IUPAC Name[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate
SMILESCOc1ccc2c(c1)C1CC1(COC(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C34H42N4O7S/c1-36(2)46(41,42)35-32(39)23-9-11-26-29(17-23)38-20-34(21-45-33(40)37-13-15-44-16-14-37)19-28(34)27-18-24(43-3)10-12-25(27)31(38)30(26)22-7-5-4-6-8-22/h9-12,17-18,22,28H,4-8,13-16,19-21H2,1-3H3,(H,35,39)
InChIKeyIWWRLUKIKYDKKQ-UHFFFAOYSA-N
XLogP4.86
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate with MolForge

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Related Compounds

19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]oxymethyl]-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 88849983
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-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 25019679
5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 71033821
10-(4-acetyl-1,4-diazepane-1-carbonyl)-19-cyclohexyl-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 25015603
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-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 145476272
(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-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 126513472
19-cyclohexyl-10-(C,N-dimethylcarbonimidoyl)-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 145476121
19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-10-N-methyl-10-N-[(1-methylpiperidin-2-yl)methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 25015459
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 59837564
19-cyclohexyl-5-methoxy-10-(4-methylpiperazine-1-carbonyl)-N-morpholin-4-ylsulfonyl-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 71146857
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 24739578
(8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 71065623

Frequently Asked Questions

What is the IUPAC name of [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate?
The IUPAC name of [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate (CID 25015171) is [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate?
The canonical SMILES for [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate is COc1ccc2c(c1)C1CC1(COC(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate?
The InChIKey is IWWRLUKIKYDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O7S/c1-36(2)46(41,42)35-32(39)23-9-11-26-29(17-23)38-20-34(21-45-33(40)37-13-15-44-16-14-37)19-28(34)27-18-24(43-3)10-12-25(27)31(38)30(26)22-7-5-4-6-8-22/h9-12,17-18,22,28H,4-8,13-16,19-21H2,1-3H3,(H,35,39).
What are the key properties of [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate?
[19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [19-cyclohexyl-15-(dimethylsulfamoylcarbamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 25015171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).