3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

C61H70N4O8 — CID 163646594

About 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (PubChem CID 163646594) has the molecular formula C61H70N4O8 and a molecular weight of 987.25 g/mol. Its IUPAC name is 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

Molecular Properties

• Compound Name: 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
• PubChem CID: 163646594
• Molecular Formula: C61H70N4O8
• Molecular Weight: 987.25 g/mol
• Exact Mass: 986.52
• IUPAC Name: 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
• SMILES: COC(=O)CC(c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1cnc(OC)cc1C.COc1cc(C)c(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2c(C)c(C)cc(C)c2C)CC3)cn1
• InChI: InChI=1S/C31H36N2O4.C30H34N2O4/c1-18-12-19(2)22(5)30(21(18)4)31(35)33-11-10-23-8-9-24(14-25(23)17-33)26(15-29(34)37-7)27-16-32-28(36-6)13-20(27)3;1-17-11-18(2)21(5)29(20(17)4)30(35)32-10-9-22-7-8-23(13-24(22)16-32)25(14-28(33)34)26-15-31-27(36-6)12-19(26)3/h8-9,12-14,16,26H,10-11,15,17H2,1-7H3;7-8,11-13,15,25H,9-10,14,16H2,1-6H3,(H,33,34)
• InChIKey: IISULOSDTRGOHH-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 148.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.25
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?

The IUPAC name of 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (CID 163646594) is 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

What is the SMILES notation for 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?

The canonical SMILES for 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is COC(=O)CC(c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1cnc(OC)cc1C.COc1cc(C)c(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2c(C)c(C)cc(C)c2C)CC3)cn1.

What is the InChIKey of 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?

The InChIKey is IISULOSDTRGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4.C30H34N2O4/c1-18-12-19(2)22(5)30(21(18)4)31(35)33-11-10-23-8-9-24(14-25(23)17-33)26(15-29(34)37-7)27-16-32-28(36-6)13-20(27)3;1-17-11-18(2)21(5)29(20(17)4)30(35)32-10-9-22-7-8-23(13-24(22)16-32)25(14-28(33)34)26-15-31-27(36-6)12-19(26)3/h8-9,12-14,16,26H,10-11,15,17H2,1-7H3;7-8,11-13,15,25H,9-10,14,16H2,1-6H3,(H,33,34).

What are the key properties of 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?

3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate has a molecular weight of 987.25 g/mol, XLogP of 10.96, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 163646594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).