1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C30H39ClN2O7 — CID 53322371

About 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 53322371) has the molecular formula C30H39ClN2O7 and a molecular weight of 575.10 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• PubChem CID: 53322371
• Molecular Formula: C30H39ClN2O7
• Molecular Weight: 575.10 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1OC
• InChI: InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)12-11-25(34)32-15-13-19(14-16-32)29(37)38)23-10-9-20(31)17-22(23)27(36)21-7-6-8-24(39-4)28(21)40-5/h6-10,17,19,27,36H,11-16,18H2,1-5H3,(H,37,38)
• InChIKey: YOEGQGQKXKVIOH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.10
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 53322371) is 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1OC.

What is the InChIKey of 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The InChIKey is YOEGQGQKXKVIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)12-11-25(34)32-15-13-19(14-16-32)29(37)38)23-10-9-20(31)17-22(23)27(36)21-7-6-8-24(39-4)28(21)40-5/h6-10,17,19,27,36H,11-16,18H2,1-5H3,(H,37,38).

What are the key properties of 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 575.10 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53322371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).