tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate

C32H39N3O4 — CID 86661225

IUPACtert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate
SMILESCc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H39N3O4/c1-22-8-6-7-9-27(22)28(20-29(33-38)26-14-15-30(36)34(5)21-26)25-12-10-23(11-13-25)24-16-18-35(19-17-24)31(37)39-32(2,3)4/h6-15,21,24,28,38H,16-20H2,1-5H3/b33-29-/t28-/m1/s1
InChIKeyPKQHGCHQHCJGSB-JJIJUNSBSA-N
MW529.68 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate (PubChem CID 86661225) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate
PubChem CID86661225
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate
SMILESCc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H39N3O4/c1-22-8-6-7-9-27(22)28(20-29(33-38)26-14-15-30(36)34(5)21-26)25-12-10-23(11-13-25)24-16-18-35(19-17-24)31(37)39-32(2,3)4/h6-15,21,24,28,38H,16-20H2,1-5H3/b33-29-/t28-/m1/s1
InChIKeyPKQHGCHQHCJGSB-JJIJUNSBSA-N
XLogP6.21
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate (CID 86661225) is tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate is Cc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate?
The InChIKey is PKQHGCHQHCJGSB-JJIJUNSBSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-22-8-6-7-9-27(22)28(20-29(33-38)26-14-15-30(36)34(5)21-26)25-12-10-23(11-13-25)24-16-18-35(19-17-24)31(37)39-32(2,3)4/h6-15,21,24,28,38H,16-20H2,1-5H3/b33-29-/t28-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86661225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).