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

C35H43N3O5 — CID 118680912

IUPAC(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C35H43N3O5/c1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27/h4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40)/t29-,33+/m1/s1
InChIKeyABFBNHKCFMRSHL-CPBHLAHYSA-N
MW585.75 g/mol
LogP5.41
Rot. Bonds8

About (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118680912) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118680912
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name(3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O
InChIInChI=1S/C35H43N3O5/c1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27/h4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40)/t29-,33+/m1/s1
InChIKeyABFBNHKCFMRSHL-CPBHLAHYSA-N
XLogP5.41
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118680912) is (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-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(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)n2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is ABFBNHKCFMRSHL-CPBHLAHYSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-23-7-10-32(30(19-23)31-5-4-6-34(36-31)38-16-12-29(35(39)40)33(21-38)41-3)43-22-26-9-8-25-20-37(15-11-28(25)24(26)2)27-13-17-42-18-14-27/h4-10,19,27,29,33H,11-18,20-22H2,1-3H3,(H,39,40)/t29-,33+/m1/s1.
What are the key properties of (3R,4R)-3-methoxy-1-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 585.75 g/mol, XLogP of 5.41, 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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118680912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).