2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole

C33H31N3O4S — CID 71560812

About 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole

2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 71560812) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole
• PubChem CID: 71560812
• Molecular Formula: C33H31N3O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole
• SMILES: COc1cccc(-c2csc(-c3ccc(Oc4ccc(CN5CCc6cc(OC)c(OC)cc6C5)cc4)nc3)n2)c1
• InChI: InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
• InChIKey: XTIXUZDDNPXVTI-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 65.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole?

The IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 71560812) is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole.

What is the SMILES notation for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole?

The canonical SMILES for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(-c3ccc(Oc4ccc(CN5CCc6cc(OC)c(OC)cc6C5)cc4)nc3)n2)c1.

What is the InChIKey of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole?

The InChIKey is XTIXUZDDNPXVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3.

What are the key properties of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole?

2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 565.70 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 71560812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).