(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C33H39N3O5S — CID 118680999

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C33H39N3O5S/c1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2/h3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38)/t25-,30+,33+/m0/s1
InChIKeyZCCDFQNCWYHQKY-MWWWQXCZSA-N
MW589.76 g/mol
LogP5.16
Rot. Bonds9

About (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 118680999) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID118680999
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C33H39N3O5S/c1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2/h3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38)/t25-,30+,33+/m0/s1
InChIKeyZCCDFQNCWYHQKY-MWWWQXCZSA-N
XLogP5.16
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 118680999) is (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(C3CCOCC3)C4)cs2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is ZCCDFQNCWYHQKY-MWWWQXCZSA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-21-3-6-29(41-18-22-4-5-24-16-35(10-7-23(24)14-22)26-8-11-40-12-9-26)27(13-21)28-20-42-32(34-28)36-17-25-15-33(25,31(37)38)30(36)19-39-2/h3-6,13-14,20,25-26,30H,7-12,15-19H2,1-2H3,(H,37,38)/t25-,30+,33+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 589.76 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 118680999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).