3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C30H35N3O4S — CID 93335748

About 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 93335748) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 93335748
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCOCC5)cs4)ccc3CCN2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C30H35N3O4S/c1-20(2)16-28(34)33-11-10-22-8-9-24(17-25(22)29(33)23-6-4-21(3)5-7-23)37-18-27-31-26(19-38-27)30(35)32-12-14-36-15-13-32/h4-9,17,19-20,29H,10-16,18H2,1-3H3/t29-/m1/s1
• InChIKey: PVHGYJYYUKQYCR-GDLZYMKVSA-N
• XLogP: 5.02
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 93335748) is 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is Cc1ccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCOCC5)cs4)ccc3CCN2C(=O)CC(C)C)cc1.

What is the InChIKey of 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The InChIKey is PVHGYJYYUKQYCR-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-20(2)16-28(34)33-11-10-22-8-9-24(17-25(22)29(33)23-6-4-21(3)5-7-23)37-18-27-31-26(19-38-27)30(35)32-12-14-36-15-13-32/h4-9,17,19-20,29H,10-16,18H2,1-3H3/t29-/m1/s1.

What are the key properties of 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 533.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 93335748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).