3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C27H30N2O2 — CID 152965883

IUPAC3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/C27H30N2O2/c1-18(2)22-6-4-5-7-23(22)19-8-10-24-20(16-19)13-15-29(3)26(24)11-9-21-17-28-14-12-25(21)27(30)31/h4-8,10,12,14,16-18,26H,9,11,13,15H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyURMSFNKQEJCCLV-SANMLTNESA-N
MW414.55 g/mol
LogP5.73
Rot. Bonds6

About 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 152965883) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID152965883
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/C27H30N2O2/c1-18(2)22-6-4-5-7-23(22)19-8-10-24-20(16-19)13-15-29(3)26(24)11-9-21-17-28-14-12-25(21)27(30)31/h4-8,10,12,14,16-18,26H,9,11,13,15H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyURMSFNKQEJCCLV-SANMLTNESA-N
XLogP5.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 152965883) is 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CC(C)c1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is URMSFNKQEJCCLV-SANMLTNESA-N. The full InChI is InChI=1S/C27H30N2O2/c1-18(2)22-6-4-5-7-23(22)19-8-10-24-20(16-19)13-15-29(3)26(24)11-9-21-17-28-14-12-25(21)27(30)31/h4-8,10,12,14,16-18,26H,9,11,13,15H2,1-3H3,(H,30,31)/t26-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-methyl-6-(2-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 152965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).