(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

C33H40FN3O6S — CID 118681088

IUPAC(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCOc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)c(F)c2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C33H40FN3O6S/c1-20-5-4-6-24(27-19-44-33(35-27)37-12-8-25(32(38)39)29(17-37)41-3)31(20)43-18-21-15-28(40-2)26-16-36(11-7-23(26)30(21)34)22-9-13-42-14-10-22/h4-6,15,19,22,25,29H,7-14,16-18H2,1-3H3,(H,38,39)/t25-,29+/m1/s1
InChIKeyWHDJMVBRCRLWHM-IRPSRAIASA-N
MW625.76 g/mol
LogP5.31
Rot. Bonds9

About (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681088) has the molecular formula C33H40FN3O6S and a molecular weight of 625.76 g/mol. Its IUPAC name is (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
PubChem CID118681088
Molecular FormulaC33H40FN3O6S
Molecular Weight625.76 g/mol
Exact Mass625.26
IUPAC Name(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCOc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)c(F)c2c1CN(C1CCOCC1)CC2
InChIInChI=1S/C33H40FN3O6S/c1-20-5-4-6-24(27-19-44-33(35-27)37-12-8-25(32(38)39)29(17-37)41-3)31(20)43-18-21-15-28(40-2)26-16-36(11-7-23(26)30(21)34)22-9-13-42-14-10-22/h4-6,15,19,22,25,29H,7-14,16-18H2,1-3H3,(H,38,39)/t25-,29+/m1/s1
InChIKeyWHDJMVBRCRLWHM-IRPSRAIASA-N
XLogP5.31
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118681758
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681145
1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 145004622
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681118
(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118687168
(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681133
(3R,4R)-3-ethoxy-1-[6-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118681064
(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 158169972
(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 145004369
(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
(3S,4S)-3-ethoxy-1-[4-[2-[[5-fluoro-2-(1-iodopentan-3-yl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118687128
(3R,4R)-1-[4-[2-[[5-fluoro-2-(1-iodopentan-3-yl)-8-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118686815

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 118681088) is (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is COc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@H](C(=O)O)[C@@H](OC)C3)n2)c(F)c2c1CN(C1CCOCC1)CC2.
What is the InChIKey of (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is WHDJMVBRCRLWHM-IRPSRAIASA-N. The full InChI is InChI=1S/C33H40FN3O6S/c1-20-5-4-6-24(27-19-44-33(35-27)37-12-8-25(32(38)39)29(17-37)41-3)31(20)43-18-21-15-28(40-2)26-16-36(11-7-23(26)30(21)34)22-9-13-42-14-10-22/h4-6,15,19,22,25,29H,7-14,16-18H2,1-3H3,(H,38,39)/t25-,29+/m1/s1.
What are the key properties of (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
(3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 625.76 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[2-[[5-fluoro-8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).