2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde

C29H35ClN6O3 — CID 143627925

About 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde (PubChem CID 143627925) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
• PubChem CID: 143627925
• Molecular Formula: C29H35ClN6O3
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde
• SMILES: CN1CCC(N(C)Cc2cc3c(cc2C=O)NC(c2c(NCC(O)c4cccc(Cl)c4)cc[nH]c2=O)N3)CC1
• InChI: InChI=1S/C29H35ClN6O3/c1-35-10-7-22(8-11-35)36(2)16-19-13-24-25(14-20(19)17-37)34-28(33-24)27-23(6-9-31-29(27)39)32-15-26(38)18-4-3-5-21(30)12-18/h3-6,9,12-14,17,22,26,28,33-34,38H,7-8,10-11,15-16H2,1-2H3,(H2,31,32,39)
• InChIKey: MXZHUBIKYFYOCM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 112.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
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 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?

The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde (CID 143627925) is 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde.

What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?

The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde is CN1CCC(N(C)Cc2cc3c(cc2C=O)NC(c2c(NCC(O)c4cccc(Cl)c4)cc[nH]c2=O)N3)CC1.

What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?

The InChIKey is MXZHUBIKYFYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-35-10-7-22(8-11-35)36(2)16-19-13-24-25(14-20(19)17-37)34-28(33-24)27-23(6-9-31-29(27)39)32-15-26(38)18-4-3-5-21(30)12-18/h3-6,9,12-14,17,22,26,28,33-34,38H,7-8,10-11,15-16H2,1-2H3,(H2,31,32,39).

What are the key properties of 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde?

2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde has a molecular weight of 551.09 g/mol, XLogP of 4.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-2,3-dihydro-1H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 143627925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).