4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen

C31H41N7O4S — CID 153336154

About 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen

4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen (PubChem CID 153336154) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen
• PubChem CID: 153336154
• Molecular Formula: C31H41N7O4S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.29
• IUPAC Name: 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen
• SMILES: CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CCC6)C56CC6)n4)nc3N1C2.[H][H]
• InChI: InChI=1S/C31H39N7O4S.H2/c1-29(2)19-21-5-3-15-36-16-9-26(34-36)43(40,41)35-28(39)22-6-7-24(32-27(22)37(29)20-21)38-17-8-25(33-38)42-18-10-23-30(11-4-12-30)31(23)13-14-31;/h6-9,16-17,21,23H,3-5,10-15,18-20H2,1-2H3,(H,35,39);1H
• InChIKey: SZWVZGAVYPVPQR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen?

The IUPAC name of 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen (CID 153336154) is 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen.

What is the SMILES notation for 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen?

The canonical SMILES for 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CCC6)C56CC6)n4)nc3N1C2.[H][H].

What is the InChIKey of 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen?

The InChIKey is SZWVZGAVYPVPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4S.H2/c1-29(2)19-21-5-3-15-36-16-9-26(34-36)43(40,41)35-28(39)22-6-7-24(32-27(22)37(29)20-21)38-17-8-25(33-38)42-18-10-23-30(11-4-12-30)31(23)13-14-31;/h6-9,16-17,21,23H,3-5,10-15,18-20H2,1-2H3,(H,35,39);1H.

What are the key properties of 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen?

4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen has a molecular weight of 607.78 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-dispiro[2.0.34.13]octan-8-ylethoxy)pyrazol-1-yl]-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;molecular hydrogen is sourced from PubChem (CID 153336154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).