8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C31H37N7O4S — CID 139400166

IUPAC8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C31H37N7O4S/c1-29(2)17-20-5-4-15-32-23-6-3-7-26(33-23)43(40,41)36-28(39)21-8-9-24(34-27(21)37(29)18-20)38-16-10-25(35-38)42-19-22-30(11-12-30)31(22)13-14-31/h3,6-10,16,20,22H,4-5,11-15,17-19H2,1-2H3,(H,32,33)(H,36,39)
InChIKeyHVMGUZLRRMRSED-UHFFFAOYSA-N
MW603.75 g/mol
LogP4.16
Rot. Bonds4

About 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400166) has the molecular formula C31H37N7O4S and a molecular weight of 603.75 g/mol. Its IUPAC name is 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400166
Molecular FormulaC31H37N7O4S
Molecular Weight603.75 g/mol
Exact Mass603.26
IUPAC Name8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C31H37N7O4S/c1-29(2)17-20-5-4-15-32-23-6-3-7-26(33-23)43(40,41)36-28(39)21-8-9-24(34-27(21)37(29)18-20)38-16-10-25(35-38)42-19-22-30(11-12-30)31(22)13-14-31/h3,6-10,16,20,22H,4-5,11-15,17-19H2,1-2H3,(H,32,33)(H,36,39)
InChIKeyHVMGUZLRRMRSED-UHFFFAOYSA-N
XLogP4.16
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400166) is 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5C6(CC6)C56CC6)n4)nc3N1C2.
What is the InChIKey of 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is HVMGUZLRRMRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4S/c1-29(2)17-20-5-4-15-32-23-6-3-7-26(33-23)43(40,41)36-28(39)21-8-9-24(34-27(21)37(29)18-20)38-16-10-25(35-38)42-19-22-30(11-12-30)31(22)13-14-31/h3,6-10,16,20,22H,4-5,11-15,17-19H2,1-2H3,(H,32,33)(H,36,39).
What are the key properties of 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 603.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).