2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid

C20H18ClN3O4 — CID 170435670

IUPAC2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid
SMILESCC1(COc2ccc3c(Nc4cnc(Cl)c(C(=O)O)c4)nccc3c2)COC1
InChIInChI=1S/C20H18ClN3O4/c1-20(9-27-10-20)11-28-14-2-3-15-12(6-14)4-5-22-18(15)24-13-7-16(19(25)26)17(21)23-8-13/h2-8H,9-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyUGTLQIRCODHLOI-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.14
Rot. Bonds6

About 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid

2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid (PubChem CID 170435670) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid
PubChem CID170435670
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid
SMILESCC1(COc2ccc3c(Nc4cnc(Cl)c(C(=O)O)c4)nccc3c2)COC1
InChIInChI=1S/C20H18ClN3O4/c1-20(9-27-10-20)11-28-14-2-3-15-12(6-14)4-5-22-18(15)24-13-7-16(19(25)26)17(21)23-8-13/h2-8H,9-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyUGTLQIRCODHLOI-UHFFFAOYSA-N
XLogP4.14
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
CID 170435593
(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
CID 170435712
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
2-[1-[[1-[(2-methylpyrimidin-5-yl)amino]isoquinolin-6-yl]oxymethyl]cyclopropyl]acetonitrile
CID 170614534
N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine
CID 171404425
[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
CID 170450675
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
6-chloro-N-[2-methyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazin-2-amine
CID 91480037
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 170450422

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid (CID 170435670) is 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid is CC1(COc2ccc3c(Nc4cnc(Cl)c(C(=O)O)c4)nccc3c2)COC1.
What is the InChIKey of 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is UGTLQIRCODHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-20(9-27-10-20)11-28-14-2-3-15-12(6-14)4-5-22-18(15)24-13-7-16(19(25)26)17(21)23-8-13/h2-8H,9-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid?
2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 399.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 170435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).