6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide

C35H53N7O3S — CID 177048469

About 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide

6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide (PubChem CID 177048469) has the molecular formula C35H53N7O3S and a molecular weight of 651.92 g/mol. Its IUPAC name is 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide.

Molecular Properties

• Compound Name: 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide
• PubChem CID: 177048469
• Molecular Formula: C35H53N7O3S
• Molecular Weight: 651.92 g/mol
• Exact Mass: 651.39
• IUPAC Name: 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide
• SMILES: CCCN(C)c1nn(C)c2cc(C3CCN(CC(CC)Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12.O=CNC=O
• InChI: InChI=1S/C33H50N6OS.C2H3NO2/c1-5-16-36(3)33-31-11-10-28(23-32(31)37(4)35-33)27-12-17-38(18-13-27)24-25(6-2)21-26-8-7-9-30(22-26)41(40)39-19-14-29(34)15-20-39;4-1-3-2-5/h7-11,22-23,25,27,29H,5-6,12-21,24,34H2,1-4H3;1-2H,(H,3,4,5)
• InChIKey: BSEFPUAUKIFZPD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.92
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide?

The IUPAC name of 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide (CID 177048469) is 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide.

What is the SMILES notation for 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide?

The canonical SMILES for 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide is CCCN(C)c1nn(C)c2cc(C3CCN(CC(CC)Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12.O=CNC=O.

What is the InChIKey of 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide?

The InChIKey is BSEFPUAUKIFZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6OS.C2H3NO2/c1-5-16-36(3)33-31-11-10-28(23-32(31)37(4)35-33)27-12-17-38(18-13-27)24-25(6-2)21-26-8-7-9-30(22-26)41(40)39-19-14-29(34)15-20-39;4-1-3-2-5/h7-11,22-23,25,27,29H,5-6,12-21,24,34H2,1-4H3;1-2H,(H,3,4,5).

What are the key properties of 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide?

6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide has a molecular weight of 651.92 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]butyl]piperidin-4-yl]-N,1-dimethyl-N-propylindazol-3-amine;N-formylformamide is sourced from PubChem (CID 177048469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).