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

C29H33N3O3S — CID 93336568

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

2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 93336568) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 93336568
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)N(C)C(C)C)cs4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C29H33N3O3S/c1-18(2)31(4)29(34)25-17-36-26(30-25)16-35-23-11-10-20-12-13-32(28(33)21-8-9-21)27(24(20)15-23)22-7-5-6-19(3)14-22/h5-7,10-11,14-15,17-18,21,27H,8-9,12-13,16H2,1-4H3/t27-/m1/s1
• InChIKey: XXJNGSICBGHXCC-HHHXNRCGSA-N
• XLogP: 5.40
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 93336568) is 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide is Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)N(C)C(C)C)cs4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is XXJNGSICBGHXCC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-18(2)31(4)29(34)25-17-36-26(30-25)16-35-23-11-10-20-12-13-32(28(33)21-8-9-21)27(24(20)15-23)22-7-5-6-19(3)14-22/h5-7,10-11,14-15,17-18,21,27H,8-9,12-13,16H2,1-4H3/t27-/m1/s1.

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

2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93336568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).