trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate

C32H39N3O10 — CID 10995744

IUPACtrimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate
SMILESCOC(=O)c1ccc(N(C)CC(CC(C#N)(CC(CN(C)c2ccc(C(=O)OC)cc2)C(=O)OC)C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C32H39N3O10/c1-34(25-12-8-21(9-13-25)27(36)41-3)18-23(29(38)43-5)16-32(20-33,31(40)45-7)17-24(30(39)44-6)19-35(2)26-14-10-22(11-15-26)28(37)42-4/h8-15,23-24H,16-19H2,1-7H3
InChIKeyIBJMWTHMFNPCSW-UHFFFAOYSA-N
MW625.68 g/mol
LogP2.87
Rot. Bonds15

About trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate

trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate (PubChem CID 10995744) has the molecular formula C32H39N3O10 and a molecular weight of 625.68 g/mol. Its IUPAC name is trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate
PubChem CID10995744
Molecular FormulaC32H39N3O10
Molecular Weight625.68 g/mol
Exact Mass625.26
IUPAC Nametrimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate
SMILESCOC(=O)c1ccc(N(C)CC(CC(C#N)(CC(CN(C)c2ccc(C(=O)OC)cc2)C(=O)OC)C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C32H39N3O10/c1-34(25-12-8-21(9-13-25)27(36)41-3)18-23(29(38)43-5)16-32(20-33,31(40)45-7)17-24(30(39)44-6)19-35(2)26-14-10-22(11-15-26)28(37)42-4/h8-15,23-24H,16-19H2,1-7H3
InChIKeyIBJMWTHMFNPCSW-UHFFFAOYSA-N
XLogP2.87
TPSA161.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
CID 3744499
methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
CID 115253055
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
methyl 4-[(4-amino-3-oxobutyl)-methylamino]benzoate;hydrochloride
CID 54606147
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
CID 25138779
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253
methyl 4-(3-cyanopentan-3-yl)benzoate
CID 67150320
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007

Frequently Asked Questions

What is the IUPAC name of trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate?
The IUPAC name of trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate (CID 10995744) is trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate is COC(=O)c1ccc(N(C)CC(CC(C#N)(CC(CN(C)c2ccc(C(=O)OC)cc2)C(=O)OC)C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate?
The InChIKey is IBJMWTHMFNPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O10/c1-34(25-12-8-21(9-13-25)27(36)41-3)18-23(29(38)43-5)16-32(20-33,31(40)45-7)17-24(30(39)44-6)19-35(2)26-14-10-22(11-15-26)28(37)42-4/h8-15,23-24H,16-19H2,1-7H3.
What are the key properties of trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate?
trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate has a molecular weight of 625.68 g/mol, XLogP of 2.87, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 3-cyano-6-(4-methoxycarbonyl-N-methylanilino)-1-[(4-methoxycarbonyl-N-methylanilino)methyl]hexane-1,3,5-tricarboxylate is sourced from PubChem (CID 10995744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).