tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C28H38Cl2N2O3 — CID 58216128

About tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 58216128) has the molecular formula C28H38Cl2N2O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 58216128
• Molecular Formula: C28H38Cl2N2O3
• Molecular Weight: 521.53 g/mol
• Exact Mass: 520.23
• IUPAC Name: tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: C[C@@H](C1CCCCC1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H38Cl2N2O3/c1-19(21-9-7-6-8-10-21)31(5)18-25-23(29)17-24(30)26(33)32(25)16-15-20-11-13-22(14-12-20)27(34)35-28(2,3)4/h11-14,17,19,21H,6-10,15-16,18H2,1-5H3/t19-/m0/s1
• InChIKey: OAIVGZVHBOICGP-IBGZPJMESA-N
• XLogP: 6.75
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 58216128) is tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is C[C@@H](C1CCCCC1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is OAIVGZVHBOICGP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H38Cl2N2O3/c1-19(21-9-7-6-8-10-21)31(5)18-25-23(29)17-24(30)26(33)32(25)16-15-20-11-13-22(14-12-20)27(34)35-28(2,3)4/h11-14,17,19,21H,6-10,15-16,18H2,1-5H3/t19-/m0/s1.

What are the key properties of tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 521.53 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3,5-dichloro-2-[[[(1S)-1-cyclohexylethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).