(3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H31N3O3 — CID 39962069

About (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 39962069) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 39962069
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCc1ccc([C@@H](CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)N(C)C)cc1
• InChI: InChI=1S/C27H31N3O3/c1-4-19-11-13-20(14-12-19)24(29(2)3)17-28-26(31)23-16-21-8-5-6-9-22(21)18-30(23)27(32)25-10-7-15-33-25/h5-15,23-24H,4,16-18H2,1-3H3,(H,28,31)/t23-,24-/m1/s1
• InChIKey: FJWCXDLZTIXRDF-DNQXCXABSA-N
• XLogP: 3.83
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 39962069) is (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCc1ccc([C@@H](CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)N(C)C)cc1.

What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FJWCXDLZTIXRDF-DNQXCXABSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-19-11-13-20(14-12-19)24(29(2)3)17-28-26(31)23-16-21-8-5-6-9-22(21)18-30(23)27(32)25-10-7-15-33-25/h5-15,23-24H,4,16-18H2,1-3H3,(H,28,31)/t23-,24-/m1/s1.

What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39962069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).