[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate

C32H40N2O4 — CID 67712712

IUPAC[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate
SMILESCCC(N)(CC)c1cccc(C(=O)Oc2ccc(C(O)C(C)N3CCC(O)(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-4-31(33,5-2)27-13-9-10-25(22-27)30(36)38-28-16-14-24(15-17-28)29(35)23(3)34-20-18-32(37,19-21-34)26-11-7-6-8-12-26/h6-17,22-23,29,35,37H,4-5,18-21,33H2,1-3H3
InChIKeyDKJPTGMQLVJWKI-UHFFFAOYSA-N
MW516.68 g/mol
LogP5.29
Rot. Bonds9

About [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate

[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate (PubChem CID 67712712) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate
PubChem CID67712712
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate
SMILESCCC(N)(CC)c1cccc(C(=O)Oc2ccc(C(O)C(C)N3CCC(O)(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C32H40N2O4/c1-4-31(33,5-2)27-13-9-10-25(22-27)30(36)38-28-16-14-24(15-17-28)29(35)23(3)34-20-18-32(37,19-21-34)26-11-7-6-8-12-26/h6-17,22-23,29,35,37H,4-5,18-21,33H2,1-3H3
InChIKeyDKJPTGMQLVJWKI-UHFFFAOYSA-N
XLogP5.29
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate?
The IUPAC name of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate (CID 67712712) is [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate.
What is the SMILES notation for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate?
The canonical SMILES for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate is CCC(N)(CC)c1cccc(C(=O)Oc2ccc(C(O)C(C)N3CCC(O)(c4ccccc4)CC3)cc2)c1.
What is the InChIKey of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate?
The InChIKey is DKJPTGMQLVJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-4-31(33,5-2)27-13-9-10-25(22-27)30(36)38-28-16-14-24(15-17-28)29(35)23(3)34-20-18-32(37,19-21-34)26-11-7-6-8-12-26/h6-17,22-23,29,35,37H,4-5,18-21,33H2,1-3H3.
What are the key properties of [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate?
[4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate has a molecular weight of 516.68 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]phenyl] 3-(3-aminopentan-3-yl)benzoate is sourced from PubChem (CID 67712712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).