(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

C34H43FIN3O5S — CID 118687128

IUPAC(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
SMILESCCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(OC)c4c(c3F)CCN(C(CC)CCI)C4)cs2)CC[C@@H]1C(=O)O
InChIInChI=1S/C34H43FIN3O5S/c1-5-23(9-12-36)38-13-10-24-27(17-38)30(42-4)16-22(32(24)35)19-44-29-8-7-21(3)15-26(29)28-20-45-34(37-28)39-14-11-25(33(40)41)31(18-39)43-6-2/h7-8,15-16,20,23,25,31H,5-6,9-14,17-19H2,1-4H3,(H,40,41)/t23?,25-,31+/m0/s1
InChIKeyWUZINUHMZWDCGC-SRYRWEMOSA-N
MW751.70 g/mol
LogP7.12
Rot. Bonds13

About (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

(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 (PubChem CID 118687128) has the molecular formula C34H43FIN3O5S and a molecular weight of 751.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118687128
Molecular FormulaC34H43FIN3O5S
Molecular Weight751.70 g/mol
Exact Mass751.20
IUPAC Name(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
SMILESCCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(OC)c4c(c3F)CCN(C(CC)CCI)C4)cs2)CC[C@@H]1C(=O)O
InChIInChI=1S/C34H43FIN3O5S/c1-5-23(9-12-36)38-13-10-24-27(17-38)30(42-4)16-22(32(24)35)19-44-29-8-7-21(3)15-26(29)28-20-45-34(37-28)39-14-11-25(33(40)41)31(18-39)43-6-2/h7-8,15-16,20,23,25,31H,5-6,9-14,17-19H2,1-4H3,(H,40,41)/t23?,25-,31+/m0/s1
InChIKeyWUZINUHMZWDCGC-SRYRWEMOSA-N
XLogP7.12
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.70
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(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
(3R,4R)-3-ethoxy-1-[4-[2-[[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 118686798
3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
CID 145004422
(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
tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol
CID 145004561
(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
1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 130212215
tert-butyl 7-[[2-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681447
(3R,4R)-1-[4-[2-[[2-amino-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-methylpiperidine-4-carboxylic acid
CID 89411743
(5R)-3-[4-[2-[[4-[(3-ethoxypyrrolidin-1-yl)-hydroxymethyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130214646
CID 89411750
CID 89411750
3-[4-[2-[[2-ethyl-4-(morpholine-4-carbonyl)phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 78057580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(OC)c4c(c3F)CCN(C(CC)CCI)C4)cs2)CC[C@@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is WUZINUHMZWDCGC-SRYRWEMOSA-N. The full InChI is InChI=1S/C34H43FIN3O5S/c1-5-23(9-12-36)38-13-10-24-27(17-38)30(42-4)16-22(32(24)35)19-44-29-8-7-21(3)15-26(29)28-20-45-34(37-28)39-14-11-25(33(40)41)31(18-39)43-6-2/h7-8,15-16,20,23,25,31H,5-6,9-14,17-19H2,1-4H3,(H,40,41)/t23?,25-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 751.70 g/mol, XLogP of 7.12, 13 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-[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 is sourced from PubChem (CID 118687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).