(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

C34H44IN3O5S — CID 118686798

IUPAC(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
SMILESCCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C(CC)CCI)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H44IN3O5S/c1-5-25(9-12-35)37-13-10-24-16-23(17-31(41-4)28(24)18-37)20-43-30-8-7-22(3)15-27(30)29-21-44-34(36-29)38-14-11-26(33(39)40)32(19-38)42-6-2/h7-8,15-17,21,25-26,32H,5-6,9-14,18-20H2,1-4H3,(H,39,40)/t25?,26-,32+/m1/s1
InChIKeyRPVDXSMZWHZZAC-GRJQUGLMSA-N
MW733.71 g/mol
LogP6.98
Rot. Bonds13

About (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

(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 (PubChem CID 118686798) has the molecular formula C34H44IN3O5S and a molecular weight of 733.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118686798
Molecular FormulaC34H44IN3O5S
Molecular Weight733.71 g/mol
Exact Mass733.20
IUPAC Name(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
SMILESCCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C(CC)CCI)CC4)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C34H44IN3O5S/c1-5-25(9-12-35)37-13-10-24-16-23(17-31(41-4)28(24)18-37)20-43-30-8-7-22(3)15-27(30)29-21-44-34(36-29)38-14-11-26(33(39)40)32(19-38)42-6-2/h7-8,15-17,21,25-26,32H,5-6,9-14,18-20H2,1-4H3,(H,39,40)/t25?,26-,32+/m1/s1
InChIKeyRPVDXSMZWHZZAC-GRJQUGLMSA-N
XLogP6.98
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 56.98
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc4c(c(OC)c3)CN(C(CC)CCI)CC4)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is RPVDXSMZWHZZAC-GRJQUGLMSA-N. The full InChI is InChI=1S/C34H44IN3O5S/c1-5-25(9-12-35)37-13-10-24-16-23(17-31(41-4)28(24)18-37)20-43-30-8-7-22(3)15-27(30)29-21-44-34(36-29)38-14-11-26(33(39)40)32(19-38)42-6-2/h7-8,15-17,21,25-26,32H,5-6,9-14,18-20H2,1-4H3,(H,39,40)/t25?,26-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 733.71 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118686798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).