5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal

C33H46N6O3S — CID 170639410

About 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal

5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal (PubChem CID 170639410) has the molecular formula C33H46N6O3S and a molecular weight of 606.84 g/mol. Its IUPAC name is 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal.

Molecular Properties

• Compound Name: 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal
• PubChem CID: 170639410
• Molecular Formula: C33H46N6O3S
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.34
• IUPAC Name: 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal
• SMILES: C=C(CCC(C=O)n1c(=O)n(C)c2c(C3CCN(Cc4cccc(S(=O)N5CCC(NC)CC5)c4)CC3)cccc21)NC
• InChI: InChI=1S/C33H46N6O3S/c1-24(34-2)11-12-28(23-40)39-31-10-6-9-30(32(31)36(4)33(39)41)26-13-17-37(18-14-26)22-25-7-5-8-29(21-25)43(42)38-19-15-27(35-3)16-20-38/h5-10,21,23,26-28,34-35H,1,11-20,22H2,2-4H3
• InChIKey: PXKBEZGQQLUBRY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 91.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	3.68
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 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal?

The IUPAC name of 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal (CID 170639410) is 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal.

What is the SMILES notation for 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal?

The canonical SMILES for 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal is C=C(CCC(C=O)n1c(=O)n(C)c2c(C3CCN(Cc4cccc(S(=O)N5CCC(NC)CC5)c4)CC3)cccc21)NC.

What is the InChIKey of 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal?

The InChIKey is PXKBEZGQQLUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O3S/c1-24(34-2)11-12-28(23-40)39-31-10-6-9-30(32(31)36(4)33(39)41)26-13-17-37(18-14-26)22-25-7-5-8-29(21-25)43(42)38-19-15-27(35-3)16-20-38/h5-10,21,23,26-28,34-35H,1,11-20,22H2,2-4H3.

What are the key properties of 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal?

5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal has a molecular weight of 606.84 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(methylamino)-2-[3-methyl-4-[1-[[3-[4-(methylamino)piperidin-1-yl]sulfinylphenyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]hex-5-enal is sourced from PubChem (CID 170639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).