12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

C87H117N21O12S3 — CID 159798150

About 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (PubChem CID 159798150) has the molecular formula C87H117N21O12S3 and a molecular weight of 1745.23 g/mol. Its IUPAC name is 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

Molecular Properties

• Compound Name: 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
• PubChem CID: 159798150
• Molecular Formula: C87H117N21O12S3
• Molecular Weight: 1745.23 g/mol
• Exact Mass: 1743.84
• IUPAC Name: 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
• SMILES: Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C.Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C.Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C
• InChI: InChI=1S/3C29H39N7O4S/c3*1-20-23-19-34(31-20)14-6-5-7-21-17-28(2,3)35(18-21)26-22(27(37)33-41(23,38)39)8-9-24(30-26)36-15-10-25(32-36)40-16-13-29(4)11-12-29/h3*8-10,15,19,21H,5-7,11-14,16-18H2,1-4H3,(H,33,37)
• InChIKey: NJKZGQIKKXYQJS-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 372.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.23
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The IUPAC name of 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (CID 159798150) is 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

What is the SMILES notation for 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The canonical SMILES for 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C.Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C.Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C)CC4)n3)nc1N1CC(CCCC2)CC1(C)C.

What is the InChIKey of 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The InChIKey is NJKZGQIKKXYQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H39N7O4S/c3*1-20-23-19-34(31-20)14-6-5-7-21-17-28(2,3)35(18-21)26-22(27(37)33-41(23,38)39)8-9-24(30-26)36-15-10-25(32-36)40-16-13-29(4)11-12-29/h3*8-10,15,19,21H,5-7,11-14,16-18H2,1-4H3,(H,33,37).

What are the key properties of 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one has a molecular weight of 1745.23 g/mol, XLogP of 12.75, 15 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 12,21,21-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is sourced from PubChem (CID 159798150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).