4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen

C42H55N7O4S — CID 163245890

IUPAC4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(Cc3cncc(N(C)C4CCC4)n3)CCCC(CCC(C)C)C1CCO2.[H][H]
InChIInChI=1S/C42H53N7O4S.H2/c1-27(2)18-19-30-12-7-16-34(23-32-25-43-26-38(44-32)48(5)33-14-9-15-33)49-37(30)20-21-53-39-24-36(40-28(3)10-6-11-29(40)4)45-42(46-39)47-54(51,52)35-17-8-13-31(22-35)41(49)50;/h6,8,10-11,13,17,22,24-27,30,33-34,37H,7,9,12,14-16,18-21,23H2,1-5H3,(H,45,46,47);1H
InChIKeyYYWQFYIWLPFXQU-UHFFFAOYSA-N
MW754.01 g/mol
LogP8.03
Rot. Bonds8

About 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen

4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen (PubChem CID 163245890) has the molecular formula C42H55N7O4S and a molecular weight of 754.01 g/mol. Its IUPAC name is 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen.

Molecular Properties

Compound Name4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen
PubChem CID163245890
Molecular FormulaC42H55N7O4S
Molecular Weight754.01 g/mol
Exact Mass753.40
IUPAC Name4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(Cc3cncc(N(C)C4CCC4)n3)CCCC(CCC(C)C)C1CCO2.[H][H]
InChIInChI=1S/C42H53N7O4S.H2/c1-27(2)18-19-30-12-7-16-34(23-32-25-43-26-38(44-32)48(5)33-14-9-15-33)49-37(30)20-21-53-39-24-36(40-28(3)10-6-11-29(40)4)45-42(46-39)47-54(51,52)35-17-8-13-31(22-35)41(49)50;/h6,8,10-11,13,17,22,24-27,30,33-34,37H,7,9,12,14-16,18-21,23H2,1-5H3,(H,45,46,47);1H
InChIKeyYYWQFYIWLPFXQU-UHFFFAOYSA-N
XLogP8.03
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.01
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen?
The IUPAC name of 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen (CID 163245890) is 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen.
What is the SMILES notation for 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen?
The canonical SMILES for 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(Cc3cncc(N(C)C4CCC4)n3)CCCC(CCC(C)C)C1CCO2.[H][H].
What is the InChIKey of 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen?
The InChIKey is YYWQFYIWLPFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7O4S.H2/c1-27(2)18-19-30-12-7-16-34(23-32-25-43-26-38(44-32)48(5)33-14-9-15-33)49-37(30)20-21-53-39-24-36(40-28(3)10-6-11-29(40)4)45-42(46-39)47-54(51,52)35-17-8-13-31(22-35)41(49)50;/h6,8,10-11,13,17,22,24-27,30,33-34,37H,7,9,12,14-16,18-21,23H2,1-5H3,(H,45,46,47);1H.
What are the key properties of 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen?
4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen has a molecular weight of 754.01 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen is sourced from PubChem (CID 163245890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).