methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C30H35N3O4S — CID 118681615

IUPACmethyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C30H35N3O4S/c1-18-6-5-7-23(27(18)37-15-20-10-19(2)24-13-31-9-8-21(24)11-20)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)26(33)16-35-3/h5-7,10-11,17,22,26,31H,8-9,12-16H2,1-4H3/t22-,26+,30+/m0/s1
InChIKeyFVBMXANWYAVRCJ-ODTCIBSJSA-N
MW533.69 g/mol
LogP4.67
Rot. Bonds8

About methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681615) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681615
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Namemethyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1N(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C30H35N3O4S/c1-18-6-5-7-23(27(18)37-15-20-10-19(2)24-13-31-9-8-21(24)11-20)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)26(33)16-35-3/h5-7,10-11,17,22,26,31H,8-9,12-16H2,1-4H3/t22-,26+,30+/m0/s1
InChIKeyFVBMXANWYAVRCJ-ODTCIBSJSA-N
XLogP4.67
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate 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 methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681615) is methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1N(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is FVBMXANWYAVRCJ-ODTCIBSJSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-18-6-5-7-23(27(18)37-15-20-10-19(2)24-13-31-9-8-21(24)11-20)25-17-38-29(32-25)33-14-22-12-30(22,28(34)36-4)26(33)16-35-3/h5-7,10-11,17,22,26,31H,8-9,12-16H2,1-4H3/t22-,26+,30+/m0/s1.
What are the key properties of methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 533.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).