methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate

C30H33N3O4 — CID 118681650

IUPACmethyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)C1C2CN(c3cccc(-c4cccc(C)c4OCc4ccc5c(c4C)CCNC5)n3)C1CO2
InChIInChI=1S/C30H33N3O4/c1-18-6-4-7-23(29(18)37-16-21-11-10-20-14-31-13-12-22(20)19(21)2)24-8-5-9-27(32-24)33-15-26-28(30(34)35-3)25(33)17-36-26/h4-11,25-26,28,31H,12-17H2,1-3H3
InChIKeyJHIJAYKWGZUXAN-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.97
Rot. Bonds6

About methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate

methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 118681650) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID118681650
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)C1C2CN(c3cccc(-c4cccc(C)c4OCc4ccc5c(c4C)CCNC5)n3)C1CO2
InChIInChI=1S/C30H33N3O4/c1-18-6-4-7-23(29(18)37-16-21-11-10-20-14-31-13-12-22(20)19(21)2)24-8-5-9-27(32-24)33-15-26-28(30(34)35-3)25(33)17-36-26/h4-11,25-26,28,31H,12-17H2,1-3H3
InChIKeyJHIJAYKWGZUXAN-UHFFFAOYSA-N
XLogP3.97
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate (CID 118681650) is methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate is COC(=O)C1C2CN(c3cccc(-c4cccc(C)c4OCc4ccc5c(c4C)CCNC5)n3)C1CO2.
What is the InChIKey of methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is JHIJAYKWGZUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-18-6-4-7-23(29(18)37-16-21-11-10-20-14-31-13-12-22(20)19(21)2)24-8-5-9-27(32-24)33-15-26-28(30(34)35-3)25(33)17-36-26/h4-11,25-26,28,31H,12-17H2,1-3H3.
What are the key properties of methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate?
methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 118681650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).