4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid

C26H24N2O3 — CID 91970657

IUPAC4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(CN[C@H](C)c3cccc4ccncc34)cc2)ccc1C(=O)O
InChIInChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyWEMWZILHNLCISU-QGZVFWFLSA-N
MW412.49 g/mol
LogP5.46
Rot. Bonds7

About 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid

4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid (PubChem CID 91970657) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
PubChem CID91970657
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(CN[C@H](C)c3cccc4ccncc34)cc2)ccc1C(=O)O
InChIInChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyWEMWZILHNLCISU-QGZVFWFLSA-N
XLogP5.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid (CID 91970657) is 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(CN[C@H](C)c3cccc4ccncc34)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is WEMWZILHNLCISU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid?
4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 91970657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).