2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide

C30H33N3O3S — CID 93334526

About 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide

2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 93334526) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 93334526
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCC1CC1)c1csc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C2CCCC2)CC3)n1
• InChI: InChI=1S/C30H33N3O3S/c34-29(31-17-20-10-11-20)26-19-37-27(32-26)18-36-24-13-12-21-14-15-33(30(35)23-8-4-5-9-23)28(25(21)16-24)22-6-2-1-3-7-22/h1-3,6-7,12-13,16,19-20,23,28H,4-5,8-11,14-15,17-18H2,(H,31,34)/t28-/m1/s1
• InChIKey: VHGBRCUZWOSTJT-MUUNZHRXSA-N
• XLogP: 5.53
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide (CID 93334526) is 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1CC1)c1csc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C2CCCC2)CC3)n1.

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

The InChIKey is VHGBRCUZWOSTJT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N3O3S/c34-29(31-17-20-10-11-20)26-19-37-27(32-26)18-36-24-13-12-21-14-15-33(30(35)23-8-4-5-9-23)28(25(21)16-24)22-6-2-1-3-7-22/h1-3,6-7,12-13,16,19-20,23,28H,4-5,8-11,14-15,17-18H2,(H,31,34)/t28-/m1/s1.

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

2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 93334526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).