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

C24H21N3O2 — CID 91970656

IUPAC6-[4-[[[(1S)-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-/m0/s1
InChIKeyIVXJMWGSLJKPFD-INIZCTEOSA-N
MW383.45 g/mol
LogP4.85
Rot. Bonds6

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

6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 91970656) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID91970656
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name6-[4-[[[(1S)-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-/m0/s1
InChIKeyIVXJMWGSLJKPFD-INIZCTEOSA-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

Analyze 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Pf-05105679
CID 60195662
6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
2-[4-({[3-(3-Benzoyl-8-methylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648472
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyridine-3-carboxylic acid
CID 141522688
2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 133107895
AMPD2 inhibitor 1
CID 91970654

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 91970656) is 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[[(1S)-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-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is IVXJMWGSLJKPFD-INIZCTEOSA-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-/m0/s1.
What are the key properties of 6-[4-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[[[(1S)-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-[[[(1S)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).