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

C35H44N4O6 — CID 118681086

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H44N4O6/c1-4-44-32-21-39(15-10-28(32)34(40)41)35-36-13-8-30(37-35)27-7-5-6-23(2)33(27)45-22-24-18-25-9-14-38(26-11-16-43-17-12-26)20-29(25)31(19-24)42-3/h5-8,13,18-19,26,28,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t28-,32+/m0/s1
InChIKeyUOMIMZJQSDECHK-GMCHKSTQSA-N
MW616.76 g/mol
LogP4.89
Rot. Bonds10

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

(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681086) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID118681086
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Name(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H44N4O6/c1-4-44-32-21-39(15-10-28(32)34(40)41)35-36-13-8-30(37-35)27-7-5-6-23(2)33(27)45-22-24-18-25-9-14-38(26-11-16-43-17-12-26)20-29(25)31(19-24)42-3/h5-8,13,18-19,26,28,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t28-,32+/m0/s1
InChIKeyUOMIMZJQSDECHK-GMCHKSTQSA-N
XLogP4.89
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 118681086) is (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc4c(c(OC)c3)CN(C3CCOCC3)CC4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UOMIMZJQSDECHK-GMCHKSTQSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-4-44-32-21-39(15-10-28(32)34(40)41)35-36-13-8-30(37-35)27-7-5-6-23(2)33(27)45-22-24-18-25-9-14-38(26-11-16-43-17-12-26)20-29(25)31(19-24)42-3/h5-8,13,18-19,26,28,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t28-,32+/m0/s1.
What are the key properties of (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 616.76 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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