(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C31H35N3O4 — CID 146351118

IUPAC(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C31H35N3O4/c1-19-6-4-7-25(29(19)38-17-22-11-10-21-15-32-13-12-24(21)20(22)2)26-8-5-9-28(33-26)34-16-23-14-31(23,30(35)36)27(34)18-37-3/h4-11,23,27,32H,12-18H2,1-3H3,(H,35,36)/t23-,27+,31+/m0/s1
InChIKeyPZIGLTMISGLRIG-PEQYHHCYSA-N
MW513.64 g/mol
LogP4.52
Rot. Bonds8

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

(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146351118) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID146351118
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C31H35N3O4/c1-19-6-4-7-25(29(19)38-17-22-11-10-21-15-32-13-12-24(21)20(22)2)26-8-5-9-28(33-26)34-16-23-14-31(23,30(35)36)27(34)18-37-3/h4-11,23,27,32H,12-18H2,1-3H3,(H,35,36)/t23-,27+,31+/m0/s1
InChIKeyPZIGLTMISGLRIG-PEQYHHCYSA-N
XLogP4.52
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146351118) is (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNC4)n2)C[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is PZIGLTMISGLRIG-PEQYHHCYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-19-6-4-7-25(29(19)38-17-22-11-10-21-15-32-13-12-24(21)20(22)2)26-8-5-9-28(33-26)34-16-23-14-31(23,30(35)36)27(34)18-37-3/h4-11,23,27,32H,12-18H2,1-3H3,(H,35,36)/t23-,27+,31+/m0/s1.
What are the key properties of (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 513.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146351118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).