2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

C90H104N6O13 — CID 159195435

About 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 159195435) has the molecular formula C90H104N6O13 and a molecular weight of 1477.85 g/mol. Its IUPAC name is 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

• Compound Name: 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• PubChem CID: 159195435
• Molecular Formula: C90H104N6O13
• Molecular Weight: 1477.85 g/mol
• Exact Mass: 1476.77
• IUPAC Name: 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
• SMILES: CCOC(=O)CC(c1ccc2c(c1)CNCC2)c1cnc(OC)cc1C.CCOC(=O)C[C@@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1C)CC2)c1cnc(OC)cc1C.CCOC(=O)C[C@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1C)CC2)c1cnc(OC)cc1C.Cc1ccc(C)c(C(=O)O)c1
• InChI: InChI=1S/2C30H34N2O4.C21H26N2O3.C9H10O2/c2*1-6-36-29(33)16-26(27-17-31-28(35-5)14-21(27)4)23-10-9-22-11-12-32(18-24(22)15-23)30(34)25-13-19(2)7-8-20(25)3;1-4-26-21(24)11-18(19-13-23-20(25-3)9-14(19)2)16-6-5-15-7-8-22-12-17(15)10-16;1-6-3-4-7(2)8(5-6)9(10)11/h2*7-10,13-15,17,26H,6,11-12,16,18H2,1-5H3;5-6,9-10,13,18,22H,4,7-8,11-12H2,1-3H3;3-5H,1-2H3,(H,10,11)/t2*26-;;/m10../s1
• InChIKey: KOPHGCPCJRGKIN-MSJSGYGCSA-N
• XLogP: 15.73
• TPSA: 235.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.85
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?

The IUPAC name of 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 159195435) is 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

What is the SMILES notation for 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?

The canonical SMILES for 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is CCOC(=O)CC(c1ccc2c(c1)CNCC2)c1cnc(OC)cc1C.CCOC(=O)C[C@@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1C)CC2)c1cnc(OC)cc1C.CCOC(=O)C[C@H](c1ccc2c(c1)CN(C(=O)c1cc(C)ccc1C)CC2)c1cnc(OC)cc1C.Cc1ccc(C)c(C(=O)O)c1.

What is the InChIKey of 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?

The InChIKey is KOPHGCPCJRGKIN-MSJSGYGCSA-N. The full InChI is InChI=1S/2C30H34N2O4.C21H26N2O3.C9H10O2/c2*1-6-36-29(33)16-26(27-17-31-28(35-5)14-21(27)4)23-10-9-22-11-12-32(18-24(22)15-23)30(34)25-13-19(2)7-8-20(25)3;1-4-26-21(24)11-18(19-13-23-20(25-3)9-14(19)2)16-6-5-15-7-8-22-12-17(15)10-16;1-6-3-4-7(2)8(5-6)9(10)11/h2*7-10,13-15,17,26H,6,11-12,16,18H2,1-5H3;5-6,9-10,13,18,22H,4,7-8,11-12H2,1-3H3;3-5H,1-2H3,(H,10,11)/t2*26-;;/m10../s1.

What are the key properties of 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?

2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 1477.85 g/mol, XLogP of 15.73, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylbenzoic acid;ethyl (3R)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl (3S)-3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(6-methoxy-4-methyl-3-pyridinyl)propanoate;ethyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 159195435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).