6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H44N2O10 — CID 75213054

IUPAC6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C2OC(C(=O)O)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C32H44N2O10/c1-19(2)32(18-33,21-9-11-23(41-4)25(17-21)43-6)13-7-14-34(15-12-20-8-10-22(40-3)24(16-20)42-5)30-28(37)26(35)27(36)29(44-30)31(38)39/h8-11,16-17,19,26-30,35-37H,7,12-15H2,1-6H3,(H,38,39)
InChIKeyPMBMAYXZKGXGNE-UHFFFAOYSA-N
MW616.71 g/mol
LogP2.36
Rot. Bonds15

About 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 75213054) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID75213054
Molecular FormulaC32H44N2O10
Molecular Weight616.71 g/mol
Exact Mass616.30
IUPAC Name6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C2OC(C(=O)O)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C32H44N2O10/c1-19(2)32(18-33,21-9-11-23(41-4)25(17-21)43-6)13-7-14-34(15-12-20-8-10-22(40-3)24(16-20)42-5)30-28(37)26(35)27(36)29(44-30)31(38)39/h8-11,16-17,19,26-30,35-37H,7,12-15H2,1-6H3,(H,38,39)
InChIKeyPMBMAYXZKGXGNE-UHFFFAOYSA-N
XLogP2.36
TPSA171.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314

Frequently Asked Questions

What is the IUPAC name of 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 75213054) is 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C2OC(C(=O)O)C(O)C(O)C2O)cc1OC.
What is the InChIKey of 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PMBMAYXZKGXGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-19(2)32(18-33,21-9-11-23(41-4)25(17-21)43-6)13-7-14-34(15-12-20-8-10-22(40-3)24(16-20)42-5)30-28(37)26(35)27(36)29(44-30)31(38)39/h8-11,16-17,19,26-30,35-37H,7,12-15H2,1-6H3,(H,38,39).
What are the key properties of 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 616.71 g/mol, XLogP of 2.36, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 75213054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).