About tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 86708179) has the molecular formula C31H35ClN6O3
and a molecular weight of 575.11 g/mol. Its IUPAC name is tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate |
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| PubChem CID | 86708179 |
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| Molecular Formula | C31H35ClN6O3 |
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| Molecular Weight | 575.11 g/mol |
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| Exact Mass | 574.25 |
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| IUPAC Name | tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate |
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| SMILES | Cc1nc(NCC2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 |
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| InChI | InChI=1S/C31H35ClN6O3/c1-19-22(10-12-27(34-19)33-18-20-13-15-38(16-14-20)30(40)41-31(2,3)4)29(39)35-21-9-11-24(32)23(17-21)28-36-25-7-5-6-8-26(25)37-28/h5-12,17,20H,13-16,18H2,1-4H3,(H,33,34)(H,35,39)(H,36,37) |
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| InChIKey | AYYMSBQNMGPRLK-UHFFFAOYSA-N |
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| XLogP | 6.90 |
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| TPSA | 112.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.11 |
| LogP ≤ 5 | 6.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 86708179) is tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is Cc1nc(NCC2CCN(C(=O)OC(C)(C)C)CC2)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is AYYMSBQNMGPRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-19-22(10-12-27(34-19)33-18-20-13-15-38(16-14-20)30(40)41-31(2,3)4)29(39)35-21-9-11-24(32)23(17-21)28-36-25-7-5-6-8-26(25)37-28/h5-12,17,20H,13-16,18H2,1-4H3,(H,33,34)(H,35,39)(H,36,37).
What are the key properties of tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 575.11 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamoyl]-6-methyl-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86708179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).