(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H31N3O3 — CID 10835349

About (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10835349) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 10835349
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C
• InChI: InChI=1S/C24H31N3O3/c1-15-10-19(28)11-16(2)20(15)13-22(26(4)5)24(30)27-14-18-9-7-6-8-17(18)12-21(27)23(29)25-3/h6-11,21-22,28H,12-14H2,1-5H3,(H,25,29)/t21-,22-/m0/s1
• InChIKey: CZDDBZPORDXKEE-VXKWHMMOSA-N
• XLogP: 2.18
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10835349) is (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C.

What is the InChIKey of (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CZDDBZPORDXKEE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-10-19(28)11-16(2)20(15)13-22(26(4)5)24(30)27-14-18-9-7-6-8-17(18)12-21(27)23(29)25-3/h6-11,21-22,28H,12-14H2,1-5H3,(H,25,29)/t21-,22-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10835349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).