12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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

C23H27N7O4S — CID 139400024

IUPAC12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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(=O)[nH]4)nc3N1C2
InChIInChI=1S/C23H27N7O4S/c1-23(2)13-15-5-4-11-24-17-6-3-7-20(25-17)35(33,34)28-22(32)16-8-9-18(26-21(16)29(23)14-15)30-12-10-19(31)27-30/h3,6-10,12,15H,4-5,11,13-14H2,1-2H3,(H,24,25)(H,27,31)(H,28,32)
InChIKeyPSJSVAFPDPKMGG-UHFFFAOYSA-N
MW497.58 g/mol
LogP1.88
Rot. Bonds1

About 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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

12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 139400024) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 Name12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 CID139400024
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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(=O)[nH]4)nc3N1C2
InChIInChI=1S/C23H27N7O4S/c1-23(2)13-15-5-4-11-24-17-6-3-7-20(25-17)35(33,34)28-22(32)16-8-9-18(26-21(16)29(23)14-15)30-12-10-19(31)27-30/h3,6-10,12,15H,4-5,11,13-14H2,1-2H3,(H,24,25)(H,27,31)(H,28,32)
InChIKeyPSJSVAFPDPKMGG-UHFFFAOYSA-N
XLogP1.88
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 139400024) is 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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(=O)[nH]4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 PSJSVAFPDPKMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-23(2)13-15-5-4-11-24-17-6-3-7-20(25-17)35(33,34)28-22(32)16-8-9-18(26-21(16)29(23)14-15)30-12-10-19(31)27-30/h3,6-10,12,15H,4-5,11,13-14H2,1-2H3,(H,24,25)(H,27,31)(H,28,32).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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?
12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 497.58 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,2-dioxo-8-(5-oxo-1H-pyrazol-2-yl)-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 139400024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).