tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate

C31H35ClN6O5 — CID 135553465

About tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 135553465) has the molecular formula C31H35ClN6O5 and a molecular weight of 607.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 135553465
• Molecular Formula: C31H35ClN6O5
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.24
• IUPAC Name: tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C31H35ClN6O5/c1-18-14-20(29(41)37-10-12-38(13-11-37)30(42)43-31(2,3)4)16-23-26(18)36-27(35-23)25-22(8-9-33-28(25)40)34-17-24(39)19-6-5-7-21(32)15-19/h5-9,14-16,24,39H,10-13,17H2,1-4H3,(H,35,36)(H2,33,34,40)
• InChIKey: VHVREIAQMPYZBD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate (CID 135553465) is tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is VHVREIAQMPYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O5/c1-18-14-20(29(41)37-10-12-38(13-11-37)30(42)43-31(2,3)4)16-23-26(18)36-27(35-23)25-22(8-9-33-28(25)40)34-17-24(39)19-6-5-7-21(32)15-19/h5-9,14-16,24,39H,10-13,17H2,1-4H3,(H,35,36)(H2,33,34,40).

What are the key properties of tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 607.11 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 135553465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).