(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

C27H32N2O3 — CID 93336913

About (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (PubChem CID 93336913) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
• PubChem CID: 93336913
• Molecular Formula: C27H32N2O3
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.24
• IUPAC Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
• SMILES: C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2
• InChI: InChI=1S/C27H32N2O3/c1-4-14-28-26(30)24(5-2)32-22-12-11-19-13-15-29(27(31)20-9-10-20)25(23(19)17-22)21-8-6-7-18(3)16-21/h4,6-8,11-12,16-17,20,24-25H,1,5,9-10,13-15H2,2-3H3,(H,28,30)/t24-,25-/m1/s1
• InChIKey: ZBLKLPJBSFKHME-JWQCQUIFSA-N
• XLogP: 4.34
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The IUPAC name of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide (CID 93336913) is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide.

What is the SMILES notation for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The canonical SMILES for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2.

What is the InChIKey of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

The InChIKey is ZBLKLPJBSFKHME-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-4-14-28-26(30)24(5-2)32-22-12-11-19-13-15-29(27(31)20-9-10-20)25(23(19)17-22)21-8-6-7-18(3)16-21/h4,6-8,11-12,16-17,20,24-25H,1,5,9-10,13-15H2,2-3H3,(H,28,30)/t24-,25-/m1/s1.

What are the key properties of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide?

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide has a molecular weight of 432.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide is sourced from PubChem (CID 93336913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).