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

C34H41N3O5 — CID 118674276

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

(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118674276) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 118674276
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O
• InChI: InChI=1S/C34H41N3O5/c1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(21-37)40-2)33(23)42-22-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27/h3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39)/t29-,31+/m1/s1
• InChIKey: JVYAIYMGXVSKHQ-VEEOACQBSA-N
• XLogP: 5.10
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118674276) is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.

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

The InChIKey is JVYAIYMGXVSKHQ-VEEOACQBSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-23-5-3-6-28(30-7-4-8-32(35-30)37-16-12-29(34(38)39)31(21-37)40-2)33(23)42-22-24-9-10-26-20-36(15-11-25(26)19-24)27-13-17-41-18-14-27/h3-10,19,27,29,31H,11-18,20-22H2,1-2H3,(H,38,39)/t29-,31+/m1/s1.

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

(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 571.72 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118674276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).