(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride

C34H38ClNO4 — CID 131700684

IUPAC(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
SMILESCl.c1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4.ClH/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28;/h1-20,31-35H,21-26H2;1H/t31?,32?,33-,34?;/m1./s1
InChIKeyQZCKTSVMJCTRAZ-NKEOLIIISA-N
MW560.13 g/mol
LogP6.35
Rot. Bonds13

About (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride

(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride (PubChem CID 131700684) has the molecular formula C34H38ClNO4 and a molecular weight of 560.13 g/mol. Its IUPAC name is (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
PubChem CID131700684
Molecular FormulaC34H38ClNO4
Molecular Weight560.13 g/mol
Exact Mass559.25
IUPAC Name(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
SMILESCl.c1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO4.ClH/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28;/h1-20,31-35H,21-26H2;1H/t31?,32?,33-,34?;/m1./s1
InChIKeyQZCKTSVMJCTRAZ-NKEOLIIISA-N
XLogP6.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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AG-H-08425
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Frequently Asked Questions

What is the IUPAC name of (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride?
The IUPAC name of (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride (CID 131700684) is (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride.
What is the SMILES notation for (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride?
The canonical SMILES for (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride is Cl.c1ccc(COCC2NCC(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride?
The InChIKey is QZCKTSVMJCTRAZ-NKEOLIIISA-N. The full InChI is InChI=1S/C34H37NO4.ClH/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28;/h1-20,31-35H,21-26H2;1H/t31?,32?,33-,34?;/m1./s1.
What are the key properties of (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride?
(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride has a molecular weight of 560.13 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride is sourced from PubChem (CID 131700684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).