(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H16Cl3N3O2 — CID 55934817

About (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55934817) has the molecular formula C18H16Cl3N3O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55934817
• Molecular Formula: C18H16Cl3N3O2
• Molecular Weight: 412.70 g/mol
• Exact Mass: 411.03
• IUPAC Name: (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C18H16Cl3N3O2/c19-12-6-13(20)17(14(21)7-12)23-16(25)9-24-8-11-4-2-1-3-10(11)5-15(24)18(22)26/h1-4,6-7,15H,5,8-9H2,(H2,22,26)(H,23,25)/t15-/m0/s1
• InChIKey: ZBLHTNBFUKEEMA-HNNXBMFYSA-N
• XLogP: 3.50
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55934817) is (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZBLHTNBFUKEEMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2/c19-12-6-13(20)17(14(21)7-12)23-16(25)9-24-8-11-4-2-1-3-10(11)5-15(24)18(22)26/h1-4,6-7,15H,5,8-9H2,(H2,22,26)(H,23,25)/t15-/m0/s1.

What are the key properties of (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 412.70 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55934817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).