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

C29H40N2O3 — CID 93334296

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

(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide (PubChem CID 93334296) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
• PubChem CID: 93334296
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCC(C)C
• InChI: InChI=1S/C29H40N2O3/c1-7-26(29(33)30-18-20(4)5)34-24-13-12-22-14-15-31(27(32)16-19(2)3)28(25(22)17-24)23-10-8-21(6)9-11-23/h8-13,17,19-20,26,28H,7,14-16,18H2,1-6H3,(H,30,33)/t26-,28+/m0/s1
• InChIKey: BCVQHWLDYWXUER-XTEPFMGCSA-N
• XLogP: 5.44
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide (CID 93334296) is (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide.

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

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

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

The InChIKey is BCVQHWLDYWXUER-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-7-26(29(33)30-18-20(4)5)34-24-13-12-22-14-15-31(27(32)16-19(2)3)28(25(22)17-24)23-10-8-21(6)9-11-23/h8-13,17,19-20,26,28H,7,14-16,18H2,1-6H3,(H,30,33)/t26-,28+/m0/s1.

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

(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide has a molecular weight of 464.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 93334296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).