ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate

C30H35N3O3 — CID 173039163

IUPACethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([C@@H](CC(=NO)c3ccnc(C)c3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C30H35N3O3/c1-4-36-30(34)24-14-17-33(18-15-24)26-11-9-23(10-12-26)28(27-8-6-5-7-21(27)2)20-29(32-35)25-13-16-31-22(3)19-25/h5-13,16,19,24,28,35H,4,14-15,17-18,20H2,1-3H3/t28-/m1/s1
InChIKeyJBIJJCAUWBIRGU-MUUNZHRXSA-N
MW485.63 g/mol
LogP5.88
Rot. Bonds8

About ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate (PubChem CID 173039163) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
PubChem CID173039163
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nameethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([C@@H](CC(=NO)c3ccnc(C)c3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C30H35N3O3/c1-4-36-30(34)24-14-17-33(18-15-24)26-11-9-23(10-12-26)28(27-8-6-5-7-21(27)2)20-29(32-35)25-13-16-31-22(3)19-25/h5-13,16,19,24,28,35H,4,14-15,17-18,20H2,1-3H3/t28-/m1/s1
InChIKeyJBIJJCAUWBIRGU-MUUNZHRXSA-N
XLogP5.88
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate (CID 173039163) is ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([C@@H](CC(=NO)c3ccnc(C)c3)c3ccccc3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate?
The InChIKey is JBIJJCAUWBIRGU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-36-30(34)24-14-17-33(18-15-24)26-11-9-23(10-12-26)28(27-8-6-5-7-21(27)2)20-29(32-35)25-13-16-31-22(3)19-25/h5-13,16,19,24,28,35H,4,14-15,17-18,20H2,1-3H3/t28-/m1/s1.
What are the key properties of ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 173039163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).