11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one

C27H35N7O4S — CID 139400014

IUPAC11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
SMILESCC(C)(C)COc1ccn(-c2ccc3c(n2)N2CC(CCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C27H35N7O4S/c1-26(2,3)17-38-22-12-14-34(31-22)21-10-9-19-24(30-21)33-16-18(15-27(33,4)5)11-13-28-20-7-6-8-23(29-20)39(36,37)32-25(19)35/h6-10,12,14,18H,11,13,15-17H2,1-5H3,(H,28,29)(H,32,35)
InChIKeyLUXWWLDMOJEUSG-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.63
Rot. Bonds3

About 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one

11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one (PubChem CID 139400014) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one.

Molecular Properties

Compound Name11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
PubChem CID139400014
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
SMILESCC(C)(C)COc1ccn(-c2ccc3c(n2)N2CC(CCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1
InChIInChI=1S/C27H35N7O4S/c1-26(2,3)17-38-22-12-14-34(31-22)21-10-9-19-24(30-21)33-16-18(15-27(33,4)5)11-13-28-20-7-6-8-23(29-20)39(36,37)32-25(19)35/h6-10,12,14,18H,11,13,15-17H2,1-5H3,(H,28,29)(H,32,35)
InChIKeyLUXWWLDMOJEUSG-UHFFFAOYSA-N
XLogP3.63
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The IUPAC name of 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one (CID 139400014) is 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one.
What is the SMILES notation for 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The canonical SMILES for 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one is CC(C)(C)COc1ccn(-c2ccc3c(n2)N2CC(CCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.
What is the InChIKey of 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
The InChIKey is LUXWWLDMOJEUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-26(2,3)17-38-22-12-14-34(31-22)21-10-9-19-24(30-21)33-16-18(15-27(33,4)5)11-13-28-20-7-6-8-23(29-20)39(36,37)32-25(19)35/h6-10,12,14,18H,11,13,15-17H2,1-5H3,(H,28,29)(H,32,35).
What are the key properties of 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one?
11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one has a molecular weight of 553.69 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-7,7-dimethyl-17,17-dioxo-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one is sourced from PubChem (CID 139400014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).