(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

C29H38N2O3 — CID 93291591

About (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (PubChem CID 93291591) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
• PubChem CID: 93291591
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC(C)C
• InChI: InChI=1S/C29H38N2O3/c1-5-26(28(32)30-19(2)3)34-24-15-14-21-16-17-31(29(33)23-8-6-7-9-23)27(25(21)18-24)22-12-10-20(4)11-13-22/h10-15,18-19,23,26-27H,5-9,16-17H2,1-4H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: SQOXXIPXHPBWIR-SXOMAYOGSA-N
• XLogP: 5.34
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide (CID 93291591) is (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide.

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

The canonical SMILES for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC(C)C.

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

The InChIKey is SQOXXIPXHPBWIR-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-5-26(28(32)30-19(2)3)34-24-15-14-21-16-17-31(29(33)23-8-6-7-9-23)27(25(21)18-24)22-12-10-20(4)11-13-22/h10-15,18-19,23,26-27H,5-9,16-17H2,1-4H3,(H,30,32)/t26-,27+/m1/s1.

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

(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide has a molecular weight of 462.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide is sourced from PubChem (CID 93291591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).