(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C33H39N3O5 — CID 118680903

IUPAC(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C33H39N3O5/c1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t28-,30+/m1/s1
InChIKeyYEIBGLCNOKGGES-DGPALRBDSA-N
MW557.69 g/mol
LogP4.63
Rot. Bonds8

About (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118680903) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118680903
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name(3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C33H39N3O5/c1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t28-,30+/m1/s1
InChIKeyYEIBGLCNOKGGES-DGPALRBDSA-N
XLogP4.63
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118680903) is (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-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(c3C)CCN(C3COC3)C4)n2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YEIBGLCNOKGGES-DGPALRBDSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-21-6-4-7-27(29-8-5-9-31(34-29)36-15-13-28(33(37)38)30(17-36)39-3)32(21)41-18-24-11-10-23-16-35(25-19-40-20-25)14-12-26(23)22(24)2/h4-11,25,28,30H,12-20H2,1-3H3,(H,37,38)/t28-,30+/m1/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 557.69 g/mol, XLogP of 4.63, 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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118680903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).