bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide

C44H59Cl2IN4O6 — CID 158854553

IUPACbis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
SMILESC.C.I.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/2C21H25ClN2O3.2CH4.HI/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2*1H4;1H/t2*21-;;;/m00.../s1
InChIKeyABUIAPCPFCRZIA-QJOPACOMSA-N
MW937.79 g/mol
LogP10.23
Rot. Bonds16

About bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide

bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide (PubChem CID 158854553) has the molecular formula C44H59Cl2IN4O6 and a molecular weight of 937.79 g/mol. Its IUPAC name is bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide.

Molecular Properties

Compound Namebis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
PubChem CID158854553
Molecular FormulaC44H59Cl2IN4O6
Molecular Weight937.79 g/mol
Exact Mass936.29
IUPAC Namebis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
SMILESC.C.I.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/2C21H25ClN2O3.2CH4.HI/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2*1H4;1H/t2*21-;;;/m00.../s1
InChIKeyABUIAPCPFCRZIA-QJOPACOMSA-N
XLogP10.23
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.79
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide?
The IUPAC name of bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide (CID 158854553) is bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide.
What is the SMILES notation for bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide?
The canonical SMILES for bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide is C.C.I.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide?
The InChIKey is ABUIAPCPFCRZIA-QJOPACOMSA-N. The full InChI is InChI=1S/2C21H25ClN2O3.2CH4.HI/c2*22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;;;/h2*1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);2*1H4;1H/t2*21-;;;/m00.../s1.
What are the key properties of bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide?
bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide has a molecular weight of 937.79 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide is sourced from PubChem (CID 158854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).