methyl (1R,5R)-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

C28H31N3O3S — CID 118681593

IUPACmethyl (1R,5R)-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(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs1)C2
InChIInChI=1S/C28H31N3O3S/c1-17-5-4-6-22(25(17)34-14-19-9-18(2)23-12-29-8-7-20(23)10-19)24-15-35-27(30-24)31-13-21-11-28(21,16-31)26(32)33-3/h4-6,9-10,15,21,29H,7-8,11-14,16H2,1-3H3/t21-,28-/m0/s1
InChIKeyGOVMXKHSHDDDAM-KMRXNPHXSA-N
MW489.64 g/mol
LogP4.65
Rot. Bonds6

About methyl (1R,5R)-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,5R)-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 118681593) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl (1R,5R)-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,5R)-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 CID118681593
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Namemethyl (1R,5R)-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(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs1)C2
InChIInChI=1S/C28H31N3O3S/c1-17-5-4-6-22(25(17)34-14-19-9-18(2)23-12-29-8-7-20(23)10-19)24-15-35-27(30-24)31-13-21-11-28(21,16-31)26(32)33-3/h4-6,9-10,15,21,29H,7-8,11-14,16H2,1-3H3/t21-,28-/m0/s1
InChIKeyGOVMXKHSHDDDAM-KMRXNPHXSA-N
XLogP4.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,5R)-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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-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,5R)-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 118681593) is methyl (1R,5R)-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,5R)-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,5R)-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(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)cs1)C2.
What is the InChIKey of methyl (1R,5R)-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 GOVMXKHSHDDDAM-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-17-5-4-6-22(25(17)34-14-19-9-18(2)23-12-29-8-7-20(23)10-19)24-15-35-27(30-24)31-13-21-11-28(21,16-31)26(32)33-3/h4-6,9-10,15,21,29H,7-8,11-14,16H2,1-3H3/t21-,28-/m0/s1.
What are the key properties of methyl (1R,5R)-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,5R)-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 489.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-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 118681593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).