2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride

C31H39Cl3N2O5 — CID 158626904

IUPAC2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN(C)CC(C)C(=C(C(C)=O)C(=O)O)c2cccc(Cl)c2Cl)C(C)C)cc1OC.Cl
InChIInChI=1S/C31H38Cl2N2O5.ClH/c1-19(2)31(18-34,22-12-13-25(39-6)26(16-22)40-7)14-9-15-35(5)17-20(3)27(28(21(4)36)30(37)38)23-10-8-11-24(32)29(23)33;/h8,10-13,16,19-20H,9,14-15,17H2,1-7H3,(H,37,38);1H
InChIKeyJKWDOYDPBRAZPZ-UHFFFAOYSA-N
MW626.02 g/mol
LogP7.33
Rot. Bonds14

About 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride

2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride (PubChem CID 158626904) has the molecular formula C31H39Cl3N2O5 and a molecular weight of 626.02 g/mol. Its IUPAC name is 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride
PubChem CID158626904
Molecular FormulaC31H39Cl3N2O5
Molecular Weight626.02 g/mol
Exact Mass624.19
IUPAC Name2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride
SMILESCOc1ccc(C(C#N)(CCCN(C)CC(C)C(=C(C(C)=O)C(=O)O)c2cccc(Cl)c2Cl)C(C)C)cc1OC.Cl
InChIInChI=1S/C31H38Cl2N2O5.ClH/c1-19(2)31(18-34,22-12-13-25(39-6)26(16-22)40-7)14-9-15-35(5)17-20(3)27(28(21(4)36)30(37)38)23-10-8-11-24(32)29(23)33;/h8,10-13,16,19-20H,9,14-15,17H2,1-7H3,(H,37,38);1H
InChIKeyJKWDOYDPBRAZPZ-UHFFFAOYSA-N
XLogP7.33
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride?
The IUPAC name of 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride (CID 158626904) is 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride.
What is the SMILES notation for 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride?
The canonical SMILES for 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride is COc1ccc(C(C#N)(CCCN(C)CC(C)C(=C(C(C)=O)C(=O)O)c2cccc(Cl)c2Cl)C(C)C)cc1OC.Cl.
What is the InChIKey of 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride?
The InChIKey is JKWDOYDPBRAZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N2O5.ClH/c1-19(2)31(18-34,22-12-13-25(39-6)26(16-22)40-7)14-9-15-35(5)17-20(3)27(28(21(4)36)30(37)38)23-10-8-11-24(32)29(23)33;/h8,10-13,16,19-20H,9,14-15,17H2,1-7H3,(H,37,38);1H.
What are the key properties of 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride?
2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride has a molecular weight of 626.02 g/mol, XLogP of 7.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]-3-(2,3-dichlorophenyl)-4-methylpent-2-enoic acid;hydrochloride is sourced from PubChem (CID 158626904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).