20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H37N7O4S — CID 158489500

About 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 158489500) has the molecular formula C28H37N7O4S and a molecular weight of 567.72 g/mol. Its IUPAC name is 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

• Compound Name: 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• PubChem CID: 158489500
• Molecular Formula: C28H37N7O4S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.26
• IUPAC Name: 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
• SMILES: Cc1c2cnn1CCCC1CN(c3nc(-n4ccc(OCCC5(C)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
• InChI: InChI=1S/C28H37N7O4S/c1-19-22-17-29-34(19)13-5-6-20-16-27(2,3)33(18-20)25-21(26(36)32-40(22,37)38)7-8-23(30-25)35-14-9-24(31-35)39-15-12-28(4)10-11-28/h7-9,14,17,20H,5-6,10-13,15-16,18H2,1-4H3,(H,32,36)
• InChIKey: OZAOGVWUCXJRLK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The IUPAC name of 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 158489500) is 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

What is the SMILES notation for 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The canonical SMILES for 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is Cc1c2cnn1CCCC1CN(c3nc(-n4ccc(OCCC5(C)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1.

What is the InChIKey of 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

The InChIKey is OZAOGVWUCXJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4S/c1-19-22-17-29-34(19)13-5-6-20-16-27(2,3)33(18-20)25-21(26(36)32-40(22,37)38)7-8-23(30-25)35-14-9-24(31-35)39-15-12-28(4)10-11-28/h7-9,14,17,20H,5-6,10-13,15-16,18H2,1-4H3,(H,32,36).

What are the key properties of 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?

20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 567.72 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20,22-trimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 158489500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).