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

C34H41N3O5 — CID 118680913

IUPAC(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[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(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C34H41N3O5/c1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t28-,32+/m0/s1
InChIKeyWGEFCAMVRIOCDP-GMCHKSTQSA-N
MW571.72 g/mol
LogP5.10
Rot. Bonds8

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

(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118680913) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3S,4S)-3-methoxy-1-[6-[5-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(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID118680913
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name(3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[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(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C34H41N3O5/c1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t28-,32+/m0/s1
InChIKeyWGEFCAMVRIOCDP-GMCHKSTQSA-N
XLogP5.10
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[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 (3S,4S)-3-methoxy-1-[6-[5-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 (3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118680913) is (3S,4S)-3-methoxy-1-[6-[5-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 (3S,4S)-3-methoxy-1-[6-[5-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 (3S,4S)-3-methoxy-1-[6-[5-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(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is WGEFCAMVRIOCDP-GMCHKSTQSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-23-6-9-31(42-22-24-7-8-26-20-36(14-10-25(26)19-24)27-12-16-41-17-13-27)29(18-23)30-4-3-5-33(35-30)37-15-11-28(34(38)39)32(21-37)40-2/h3-9,18-19,27-28,32H,10-17,20-22H2,1-2H3,(H,38,39)/t28-,32+/m0/s1.
What are the key properties of (3S,4S)-3-methoxy-1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
(3S,4S)-3-methoxy-1-[6-[5-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 (3S,4S)-3-methoxy-1-[6-[5-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 118680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).