6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

C24H21N3O2 — CID 91970655

IUPAC6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@@H](NCc1ccc(-c2ccc(C(=O)O)cn2)cc1)c1cccc2ccncc12
InChIInChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyIVXJMWGSLJKPFD-MRXNPFEDSA-N
MW383.45 g/mol
LogP4.85
Rot. Bonds6

About 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 91970655) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID91970655
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@@H](NCc1ccc(-c2ccc(C(=O)O)cn2)cc1)c1cccc2ccncc12
InChIInChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyIVXJMWGSLJKPFD-MRXNPFEDSA-N
XLogP4.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 91970655) is 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is C[C@@H](NCc1ccc(-c2ccc(C(=O)O)cn2)cc1)c1cccc2ccncc12.
What is the InChIKey of 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is IVXJMWGSLJKPFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91970655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).