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

C35H44N4O5 — CID 118681084

IUPAC(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H44N4O5/c1-4-43-32-21-39(15-10-29(32)34(40)41)35-36-13-8-31(37-35)28-7-5-6-23(2)33(28)44-22-25-18-24(3)30-20-38(14-9-26(30)19-25)27-11-16-42-17-12-27/h5-8,13,18-19,27,29,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t29-,32+/m0/s1
InChIKeyHAOYPKUEBRKXIF-BHDXBOSCSA-N
MW600.76 g/mol
LogP5.19
Rot. Bonds9

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

(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118681084) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID118681084
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Name(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O
InChIInChI=1S/C35H44N4O5/c1-4-43-32-21-39(15-10-29(32)34(40)41)35-36-13-8-31(37-35)28-7-5-6-23(2)33(28)44-22-25-18-24(3)30-20-38(14-9-26(30)19-25)27-11-16-42-17-12-27/h5-8,13,18-19,27,29,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t29-,32+/m0/s1
InChIKeyHAOYPKUEBRKXIF-BHDXBOSCSA-N
XLogP5.19
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]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-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 118681084) is (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCN(C3CCOCC3)C4)n2)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HAOYPKUEBRKXIF-BHDXBOSCSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-4-43-32-21-39(15-10-29(32)34(40)41)35-36-13-8-31(37-35)28-7-5-6-23(2)33(28)44-22-25-18-24(3)30-20-38(14-9-26(30)19-25)27-11-16-42-17-12-27/h5-8,13,18-19,27,29,32H,4,9-12,14-17,20-22H2,1-3H3,(H,40,41)/t29-,32+/m0/s1.
What are the key properties of (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 600.76 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118681084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).