(2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide

C29H34N2O4 — CID 93291817

About (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide

(2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide (PubChem CID 93291817) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide
• PubChem CID: 93291817
• Molecular Formula: C29H34N2O4
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.25
• IUPAC Name: (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccco1)CC2)C(=O)NCCC(C)C
• InChI: InChI=1S/C29H34N2O4/c1-4-25(28(32)30-16-14-20(2)3)35-23-13-12-21-15-17-31(29(33)26-11-8-18-34-26)27(24(21)19-23)22-9-6-5-7-10-22/h5-13,18-20,25,27H,4,14-17H2,1-3H3,(H,30,32)/t25-,27+/m1/s1
• InChIKey: USPIEAPDPCCKCO-VPUSJEBWSA-N
• XLogP: 5.39
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide?

The IUPAC name of (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide (CID 93291817) is (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide.

What is the SMILES notation for (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide?

The canonical SMILES for (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccco1)CC2)C(=O)NCCC(C)C.

What is the InChIKey of (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide?

The InChIKey is USPIEAPDPCCKCO-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-25(28(32)30-16-14-20(2)3)35-23-13-12-21-15-17-31(29(33)26-11-8-18-34-26)27(24(21)19-23)22-9-6-5-7-10-22/h5-13,18-20,25,27H,4,14-17H2,1-3H3,(H,30,32)/t25-,27+/m1/s1.

What are the key properties of (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide?

(2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide has a molecular weight of 474.60 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 93291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).