[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid

C29H39N3O8S2 — CID 86645822

IUPAC[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCCC(CO)C4)CC3)s2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C28H35N3O5S.CH4O3S/c1-34-25-7-5-21(15-26(25)35-2)22(16-29)14-24-6-8-27(37-24)31-12-9-23(10-13-31)36-28(33)18-30-11-3-4-20(17-30)19-32;1-5(2,3)4/h5-8,14-15,20,23,32H,3-4,9-13,17-19H2,1-2H3;1H3,(H,2,3,4)/b22-14+;
InChIKeyPSJYGHINCJJXNY-CWUUNJJBSA-N
MW621.78 g/mol
LogP3.55
Rot. Bonds9

About [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid (PubChem CID 86645822) has the molecular formula C29H39N3O8S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid.

Molecular Properties

Compound Name[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid
PubChem CID86645822
Molecular FormulaC29H39N3O8S2
Molecular Weight621.78 g/mol
Exact Mass621.22
IUPAC Name[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCCC(CO)C4)CC3)s2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C28H35N3O5S.CH4O3S/c1-34-25-7-5-21(15-26(25)35-2)22(16-29)14-24-6-8-27(37-24)31-12-9-23(10-13-31)36-28(33)18-30-11-3-4-20(17-30)19-32;1-5(2,3)4/h5-8,14-15,20,23,32H,3-4,9-13,17-19H2,1-2H3;1H3,(H,2,3,4)/b22-14+;
InChIKeyPSJYGHINCJJXNY-CWUUNJJBSA-N
XLogP3.55
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(4-hydroxypiperidin-1-yl)acetate;methanesulfonic acid
CID 86645818
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-morpholin-4-ylacetate;methanesulfonic acid
CID 86645826
4-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]oxy-4-oxobutanoate
CID 86634875
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 67226646
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
CID 90759858
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
2-[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl]-2-(dimethylamino)acetic acid;hydrochloride
CID 142784381
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548
N-[[(3R)-1-ethylpiperidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 95214625
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
methyl 2-[3-[(2-iodophenoxy)methyl]piperidin-1-yl]acetate
CID 165429412
1-(5-fluoro-2-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626411

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid?
The IUPAC name of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid (CID 86645822) is [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid.
What is the SMILES notation for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid?
The canonical SMILES for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid is COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN4CCCC(CO)C4)CC3)s2)cc1OC.CS(=O)(=O)O.
What is the InChIKey of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid?
The InChIKey is PSJYGHINCJJXNY-CWUUNJJBSA-N. The full InChI is InChI=1S/C28H35N3O5S.CH4O3S/c1-34-25-7-5-21(15-26(25)35-2)22(16-29)14-24-6-8-27(37-24)31-12-9-23(10-13-31)36-28(33)18-30-11-3-4-20(17-30)19-32;1-5(2,3)4/h5-8,14-15,20,23,32H,3-4,9-13,17-19H2,1-2H3;1H3,(H,2,3,4)/b22-14+;.
What are the key properties of [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid?
[1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid has a molecular weight of 621.78 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-[3-(hydroxymethyl)piperidin-1-yl]acetate;methanesulfonic acid is sourced from PubChem (CID 86645822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).