17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen

C33H38N6O5S — CID 163246232

IUPAC17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)C1c1ncc(OC(C)C)cn1.[H][H]
InChIInChI=1S/C33H36N6O5S.H2/c1-18(2)28-26-17-39(30(28)31-34-15-23(16-35-31)43-19(3)4)32(40)22-11-8-12-24(13-22)45(41,42)38-33-36-25(14-27(37-33)44-26)29-20(5)9-7-10-21(29)6;/h7-16,18-19,26,28,30H,17H2,1-6H3,(H,36,37,38);1H
InChIKeyZDNJDANWFSWOJI-UHFFFAOYSA-N
MW630.77 g/mol
LogP5.61
Rot. Bonds5

About 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen

17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen (PubChem CID 163246232) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen.

Molecular Properties

Compound Name17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen
PubChem CID163246232
Molecular FormulaC33H38N6O5S
Molecular Weight630.77 g/mol
Exact Mass630.26
IUPAC Name17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)C1c1ncc(OC(C)C)cn1.[H][H]
InChIInChI=1S/C33H36N6O5S.H2/c1-18(2)28-26-17-39(30(28)31-34-15-23(16-35-31)43-19(3)4)32(40)22-11-8-12-24(13-22)45(41,42)38-33-36-25(14-27(37-33)44-26)29-20(5)9-7-10-21(29)6;/h7-16,18-19,26,28,30H,17H2,1-6H3,(H,36,37,38);1H
InChIKeyZDNJDANWFSWOJI-UHFFFAOYSA-N
XLogP5.61
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen?
The IUPAC name of 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen (CID 163246232) is 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen.
What is the SMILES notation for 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen?
The canonical SMILES for 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC(O2)C(C(C)C)C1c1ncc(OC(C)C)cn1.[H][H].
What is the InChIKey of 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen?
The InChIKey is ZDNJDANWFSWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5S.H2/c1-18(2)28-26-17-39(30(28)31-34-15-23(16-35-31)43-19(3)4)32(40)22-11-8-12-24(13-22)45(41,42)38-33-36-25(14-27(37-33)44-26)29-20(5)9-7-10-21(29)6;/h7-16,18-19,26,28,30H,17H2,1-6H3,(H,36,37,38);1H.
What are the key properties of 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen?
17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen has a molecular weight of 630.77 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen is sourced from PubChem (CID 163246232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).