(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

C33H41FIN3O4S — CID 118686815

IUPAC(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
SMILESCCC(CCI)N1CCc2c(F)c(COc3ccc(C)cc3-c3csc(N4CC[C@@H](C(=O)O)[C@@H](OC)C4)n3)cc(C)c2C1
InChIInChI=1S/C33H41FIN3O4S/c1-5-23(8-11-35)37-12-9-24-27(16-37)21(3)15-22(31(24)34)18-42-29-7-6-20(2)14-26(29)28-19-43-33(36-28)38-13-10-25(32(39)40)30(17-38)41-4/h6-7,14-15,19,23,25,30H,5,8-13,16-18H2,1-4H3,(H,39,40)/t23?,25-,30+/m1/s1
InChIKeyKYPCTBLBUOLLRU-XCLDRVFYSA-N
MW721.68 g/mol
LogP7.03
Rot. Bonds11

About (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

(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 (PubChem CID 118686815) has the molecular formula C33H41FIN3O4S and a molecular weight of 721.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118686815
Molecular FormulaC33H41FIN3O4S
Molecular Weight721.68 g/mol
Exact Mass721.18
IUPAC Name(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
SMILESCCC(CCI)N1CCc2c(F)c(COc3ccc(C)cc3-c3csc(N4CC[C@@H](C(=O)O)[C@@H](OC)C4)n3)cc(C)c2C1
InChIInChI=1S/C33H41FIN3O4S/c1-5-23(8-11-35)37-12-9-24-27(16-37)21(3)15-22(31(24)34)18-42-29-7-6-20(2)14-26(29)28-19-43-33(36-28)38-13-10-25(32(39)40)30(17-38)41-4/h6-7,14-15,19,23,25,30H,5,8-13,16-18H2,1-4H3,(H,39,40)/t23?,25-,30+/m1/s1
InChIKeyKYPCTBLBUOLLRU-XCLDRVFYSA-N
XLogP7.03
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.68
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CCI)N1CCc2c(F)c(COc3ccc(C)cc3-c3csc(N4CC[C@@H](C(=O)O)[C@@H](OC)C4)n3)cc(C)c2C1.
What is the InChIKey of (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?
The InChIKey is KYPCTBLBUOLLRU-XCLDRVFYSA-N. The full InChI is InChI=1S/C33H41FIN3O4S/c1-5-23(8-11-35)37-12-9-24-27(16-37)21(3)15-22(31(24)34)18-42-29-7-6-20(2)14-26(29)28-19-43-33(36-28)38-13-10-25(32(39)40)30(17-38)41-4/h6-7,14-15,19,23,25,30H,5,8-13,16-18H2,1-4H3,(H,39,40)/t23?,25-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 721.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118686815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).