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

C30H33N3O3 — CID 118681571

IUPACmethyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)n1)C2
InChIInChI=1S/C30H33N3O3/c1-19-6-4-7-24(28(19)36-17-21-12-20(2)25-15-31-11-10-22(25)13-21)26-8-5-9-27(32-26)33-16-23-14-30(23,18-33)29(34)35-3/h4-9,12-13,23,31H,10-11,14-18H2,1-3H3/t23-,30-/m0/s1
InChIKeyHQAZNIGGJCTQAN-JHOBJCJYSA-N
MW483.61 g/mol
LogP4.59
Rot. Bonds6

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

methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681571) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681571
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Namemethyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)n1)C2
InChIInChI=1S/C30H33N3O3/c1-19-6-4-7-24(28(19)36-17-21-12-20(2)25-15-31-11-10-22(25)13-21)26-8-5-9-27(32-26)33-16-23-14-30(23,18-33)29(34)35-3/h4-9,12-13,23,31H,10-11,14-18H2,1-3H3/t23-,30-/m0/s1
InChIKeyHQAZNIGGJCTQAN-JHOBJCJYSA-N
XLogP4.59
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-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-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681571) is methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cccc(C)c3OCc3cc(C)c4c(c3)CCNC4)n1)C2.
What is the InChIKey of methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is HQAZNIGGJCTQAN-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19-6-4-7-24(28(19)36-17-21-12-20(2)25-15-31-11-10-22(25)13-21)26-8-5-9-27(32-26)33-16-23-14-30(23,18-33)29(34)35-3/h4-9,12-13,23,31H,10-11,14-18H2,1-3H3/t23-,30-/m0/s1.
What are the key properties of methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).