(3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C36H45N3O6 — CID 118681064

About (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

(3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118681064) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 118681064
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CCO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O
• InChI: InChI=1S/C36H45N3O6/c1-4-44-33-22-39(16-12-29(33)36(40)41)34-10-6-9-31(37-34)28-8-5-7-24(2)35(28)45-23-25-19-26-11-15-38(27-13-17-43-18-14-27)21-30(26)32(20-25)42-3/h5-10,19-20,27,29,33H,4,11-18,21-23H2,1-3H3,(H,40,41)/t29-,33+/m1/s1
• InChIKey: RPWJZVQVBFHPLG-CPBHLAHYSA-N
• XLogP: 5.50
• TPSA: 93.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118681064) is (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CCO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@H]1C(=O)O.

What is the InChIKey of (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is RPWJZVQVBFHPLG-CPBHLAHYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-4-44-33-22-39(16-12-29(33)36(40)41)34-10-6-9-31(37-34)28-8-5-7-24(2)35(28)45-23-25-19-26-11-15-38(27-13-17-43-18-14-27)21-30(26)32(20-25)42-3/h5-10,19-20,27,29,33H,4,11-18,21-23H2,1-3H3,(H,40,41)/t29-,33+/m1/s1.

What are the key properties of (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

(3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 615.77 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).