calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)

C42H48CaCl2N4O6 — CID 162623673

IUPACcalcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)
SMILESO=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2]
InChIInChI=1S/2C21H25ClN2O3.Ca/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);/q;;+2/p-2/t2*21-;/m00./s1
InChIKeyMPLSUWHSFVECNH-HRQBZJEISA-L
MW815.85 g/mol
LogP5.29
Rot. Bonds16

About calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)

calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate) (PubChem CID 162623673) has the molecular formula C42H48CaCl2N4O6 and a molecular weight of 815.85 g/mol. Its IUPAC name is calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate).

Molecular Properties

Compound Namecalcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)
PubChem CID162623673
Molecular FormulaC42H48CaCl2N4O6
Molecular Weight815.85 g/mol
Exact Mass814.26
IUPAC Namecalcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)
SMILESO=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2]
InChIInChI=1S/2C21H25ClN2O3.Ca/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);/q;;+2/p-2/t2*21-;/m00./s1
InChIKeyMPLSUWHSFVECNH-HRQBZJEISA-L
XLogP5.29
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.85
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid);methane;hydroiodide
CID 158854553
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
CID 15055881
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid;hydrate
CID 42636349
[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
CID 73294151
benzenesulfonic acid;4-[4-[(R)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 169434389
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
4-benzhydryloxy-1-methylpiperidine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 175299851
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
ethyl 4-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoate
CID 54498618
(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
CID 145107795
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)?
The IUPAC name of calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate) (CID 162623673) is calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate).
What is the SMILES notation for calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)?
The canonical SMILES for calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate) is O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=C([O-])CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.[Ca+2].
What is the InChIKey of calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)?
The InChIKey is MPLSUWHSFVECNH-HRQBZJEISA-L. The full InChI is InChI=1S/2C21H25ClN2O3.Ca/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);/q;;+2/p-2/t2*21-;/m00./s1.
What are the key properties of calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate)?
calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate) has a molecular weight of 815.85 g/mol, XLogP of 5.29, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate) is sourced from PubChem (CID 162623673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).