12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C62H78N10O8S2 — CID 158130911

About 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 158130911) has the molecular formula C62H78N10O8S2 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 158130911
• Molecular Formula: C62H78N10O8S2
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.54
• IUPAC Name: 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCc5ccc(cc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCc5ccc(cc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1
• InChI: InChI=1S/2C31H39N5O4S/c2*1-30(2)20-23-7-5-4-6-22-8-10-24(11-9-22)41(38,39)34-29(37)25-12-13-26(32-28(25)35(30)21-23)36-18-14-27(33-36)40-19-17-31(3)15-16-31/h2*8-14,18,23H,4-7,15-17,19-21H2,1-3H3,(H,34,37)
• InChIKey: FSTLBCYHIAOCCG-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 212.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 158130911) is 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCc5ccc(cc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCc5ccc(cc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.

What is the InChIKey of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is FSTLBCYHIAOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H39N5O4S/c2*1-30(2)20-23-7-5-4-6-22-8-10-24(11-9-22)41(38,39)34-29(37)25-12-13-26(32-28(25)35(30)21-23)36-18-14-27(33-36)40-19-17-31(3)15-16-31/h2*8-14,18,23H,4-7,15-17,19-21H2,1-3H3,(H,34,37).

What are the key properties of 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1155.50 g/mol, XLogP of 10.57, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11-triazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 158130911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).