2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C30H35N3O3S — CID 93335287

About 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 93335287) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 93335287
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)NC(C)C)cs4)ccc3CCN2C(=O)C2CCCC2)cc1
• InChI: InChI=1S/C30H35N3O3S/c1-19(2)31-29(34)26-18-37-27(32-26)17-36-24-13-12-21-14-15-33(30(35)23-6-4-5-7-23)28(25(21)16-24)22-10-8-20(3)9-11-22/h8-13,16,18-19,23,28H,4-7,14-15,17H2,1-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: QPNNTBPKAULWKU-NDEPHWFRSA-N
• XLogP: 5.83
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 93335287) is 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)NC(C)C)cs4)ccc3CCN2C(=O)C2CCCC2)cc1.

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

The InChIKey is QPNNTBPKAULWKU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-19(2)31-29(34)26-18-37-27(32-26)17-36-24-13-12-21-14-15-33(30(35)23-6-4-5-7-23)28(25(21)16-24)22-10-8-20(3)9-11-22/h8-13,16,18-19,23,28H,4-7,14-15,17H2,1-3H3,(H,31,34)/t28-/m0/s1.

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

2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93335287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).