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

C31H30N4O3S — CID 98394134

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 98394134) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 98394134
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)NCc5ccccn5)cs4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C31H30N4O3S/c1-20-5-4-6-23(15-20)29-26-16-25(11-10-21(26)12-14-35(29)31(37)22-8-9-22)38-18-28-34-27(19-39-28)30(36)33-17-24-7-2-3-13-32-24/h2-7,10-11,13,15-16,19,22,29H,8-9,12,14,17-18H2,1H3,(H,33,36)/t29-/m0/s1
• InChIKey: JVBOMLTYCDHHBY-LJAQVGFWSA-N
• XLogP: 5.24
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 98394134) is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)NCc5ccccn5)cs4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is JVBOMLTYCDHHBY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-20-5-4-6-23(15-20)29-26-16-25(11-10-21(26)12-14-35(29)31(37)22-8-9-22)38-18-28-34-27(19-39-28)30(36)33-17-24-7-2-3-13-32-24/h2-7,10-11,13,15-16,19,22,29H,8-9,12,14,17-18H2,1H3,(H,33,36)/t29-/m0/s1.

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98394134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).