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

C32H39N3O3 — CID 92988503

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

(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide (PubChem CID 92988503) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide
• PubChem CID: 92988503
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C32H39N3O3/c1-5-29(32(37)34-18-15-26-8-6-7-17-33-26)38-27-14-13-24-16-19-35(30(36)20-22(2)3)31(28(24)21-27)25-11-9-23(4)10-12-25/h6-14,17,21-22,29,31H,5,15-16,18-20H2,1-4H3,(H,34,37)/t29-,31-/m0/s1
• InChIKey: ORUJPCHJZJAEGI-SMCANUKXSA-N
• XLogP: 5.43
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide (CID 92988503) is (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1.

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

The InChIKey is ORUJPCHJZJAEGI-SMCANUKXSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-5-29(32(37)34-18-15-26-8-6-7-17-33-26)38-27-14-13-24-16-19-35(30(36)20-22(2)3)31(28(24)21-27)25-11-9-23(4)10-12-25/h6-14,17,21-22,29,31H,5,15-16,18-20H2,1-4H3,(H,34,37)/t29-,31-/m0/s1.

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

(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide has a molecular weight of 513.68 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide is sourced from PubChem (CID 92988503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).