3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C27H28N2O3 — CID 161404180

IUPAC3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc2c(cc1-c1ccc3c(c1)CCN(C)[C@@H]3CCc1cnccc1C(=O)O)CCO2
InChIInChI=1S/C27H28N2O3/c1-17-13-26-20(9-12-32-26)15-24(17)18-3-5-22-19(14-18)8-11-29(2)25(22)6-4-21-16-28-10-7-23(21)27(30)31/h3,5,7,10,13-16,25H,4,6,8-9,11-12H2,1-2H3,(H,30,31)/t25-/m1/s1
InChIKeyVUPUTMHWWCDGRP-RUZDIDTESA-N
MW428.53 g/mol
LogP4.85
Rot. Bonds5

About 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 161404180) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID161404180
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc2c(cc1-c1ccc3c(c1)CCN(C)[C@@H]3CCc1cnccc1C(=O)O)CCO2
InChIInChI=1S/C27H28N2O3/c1-17-13-26-20(9-12-32-26)15-24(17)18-3-5-22-19(14-18)8-11-29(2)25(22)6-4-21-16-28-10-7-23(21)27(30)31/h3,5,7,10,13-16,25H,4,6,8-9,11-12H2,1-2H3,(H,30,31)/t25-/m1/s1
InChIKeyVUPUTMHWWCDGRP-RUZDIDTESA-N
XLogP4.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 161404180) is 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1cc2c(cc1-c1ccc3c(c1)CCN(C)[C@@H]3CCc1cnccc1C(=O)O)CCO2.
What is the InChIKey of 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is VUPUTMHWWCDGRP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-13-26-20(9-12-32-26)15-24(17)18-3-5-22-19(14-18)8-11-29(2)25(22)6-4-21-16-28-10-7-23(21)27(30)31/h3,5,7,10,13-16,25H,4,6,8-9,11-12H2,1-2H3,(H,30,31)/t25-/m1/s1.
What are the key properties of 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-2-methyl-6-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161404180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).