methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H26N2O3 — CID 8758692

About methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758692) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 8758692
• Molecular Formula: C22H26N2O3
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.19
• IUPAC Name: methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-9-15(2)21(16(3)10-14)23-20(25)13-24-12-18-8-6-5-7-17(18)11-19(24)22(26)27-4/h5-10,19H,11-13H2,1-4H3,(H,23,25)/t19-/m1/s1
• InChIKey: NDEIXVVCIZNCDY-LJQANCHMSA-N
• XLogP: 3.15
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758692) is methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is NDEIXVVCIZNCDY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-9-15(2)21(16(3)10-14)23-20(25)13-24-12-18-8-6-5-7-17(18)11-19(24)22(26)27-4/h5-10,19H,11-13H2,1-4H3,(H,23,25)/t19-/m1/s1.

What are the key properties of methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).