ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride

C35H46Cl3N3O4 — CID 70099420

IUPACethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride
SMILESCCOC(=O)CC/C(=N/CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)OCC.Cl.Cl
InChIInChI=1S/C35H44ClN3O4.2ClH/c1-3-42-32(18-19-33(40)43-4-2)38-27-34(28-11-6-5-7-12-28,31-13-8-9-23-37-31)20-10-24-39-25-21-35(41,22-26-39)29-14-16-30(36)17-15-29;;/h5-9,11-17,23,41H,3-4,10,18-22,24-27H2,1-2H3;2*1H/b38-32-;;
InChIKeyIRFQZKPVJNXJEL-NIWKJDGNSA-N
MW679.13 g/mol
LogP7.41
Rot. Bonds14

About ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride

ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride (PubChem CID 70099420) has the molecular formula C35H46Cl3N3O4 and a molecular weight of 679.13 g/mol. Its IUPAC name is ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride
PubChem CID70099420
Molecular FormulaC35H46Cl3N3O4
Molecular Weight679.13 g/mol
Exact Mass677.26
IUPAC Nameethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride
SMILESCCOC(=O)CC/C(=N/CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)OCC.Cl.Cl
InChIInChI=1S/C35H44ClN3O4.2ClH/c1-3-42-32(18-19-33(40)43-4-2)38-27-34(28-11-6-5-7-12-28,31-13-8-9-23-37-31)20-10-24-39-25-21-35(41,22-26-39)29-14-16-30(36)17-15-29;;/h5-9,11-17,23,41H,3-4,10,18-22,24-27H2,1-2H3;2*1H/b38-32-;;
InChIKeyIRFQZKPVJNXJEL-NIWKJDGNSA-N
XLogP7.41
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride?
The IUPAC name of ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride (CID 70099420) is ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride.
What is the SMILES notation for ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride?
The canonical SMILES for ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride is CCOC(=O)CC/C(=N/CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)OCC.Cl.Cl.
What is the InChIKey of ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride?
The InChIKey is IRFQZKPVJNXJEL-NIWKJDGNSA-N. The full InChI is InChI=1S/C35H44ClN3O4.2ClH/c1-3-42-32(18-19-33(40)43-4-2)38-27-34(28-11-6-5-7-12-28,31-13-8-9-23-37-31)20-10-24-39-25-21-35(41,22-26-39)29-14-16-30(36)17-15-29;;/h5-9,11-17,23,41H,3-4,10,18-22,24-27H2,1-2H3;2*1H/b38-32-;;.
What are the key properties of ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride?
ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride has a molecular weight of 679.13 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]imino-4-ethoxybutanoate;dihydrochloride is sourced from PubChem (CID 70099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).