(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C31H38N2O4 — CID 93335744

About (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93335744) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• PubChem CID: 93335744
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)N(C)Cc1ccco1
• InChI: InChI=1S/C31H38N2O4/c1-6-28(31(35)32(5)20-26-8-7-17-36-26)37-25-14-13-23-15-16-33(29(34)18-21(2)3)30(27(23)19-25)24-11-9-22(4)10-12-24/h7-14,17,19,21,28,30H,6,15-16,18,20H2,1-5H3/t28-,30-/m0/s1
• InChIKey: PPVGTSRKZXTGSF-JDXGNMNLSA-N
• XLogP: 5.92
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The IUPAC name of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93335744) is (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)N(C)Cc1ccco1.

What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The InChIKey is PPVGTSRKZXTGSF-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-6-28(31(35)32(5)20-26-8-7-17-36-26)37-25-14-13-23-15-16-33(29(34)18-21(2)3)30(27(23)19-25)24-11-9-22(4)10-12-24/h7-14,17,19,21,28,30H,6,15-16,18,20H2,1-5H3/t28-,30-/m0/s1.

What are the key properties of (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 502.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93335744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).