N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine

C19H18ClN3O3S — CID 170614575

IUPACN-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
SMILESCC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CS(=O)(=O)C1
InChIInChI=1S/C19H18ClN3O3S/c1-19(11-27(24,25)12-19)10-26-15-3-4-16-13(8-15)6-7-21-18(16)23-14-2-5-17(20)22-9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyNOLRMDWLPRCEOH-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.84
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine (PubChem CID 170614575) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
PubChem CID170614575
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
SMILESCC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CS(=O)(=O)C1
InChIInChI=1S/C19H18ClN3O3S/c1-19(11-27(24,25)12-19)10-26-15-3-4-16-13(8-15)6-7-21-18(16)23-14-2-5-17(20)22-9-14/h2-9H,10-12H2,1H3,(H,21,23)
InChIKeyNOLRMDWLPRCEOH-UHFFFAOYSA-N
XLogP3.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
CID 170435593
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
CID 170435712
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
2-chloro-5-[[6-[(3-methyloxetan-3-yl)methoxy]isoquinolin-1-yl]amino]pyridine-3-carboxylic acid
CID 170435670

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine (CID 170614575) is N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine is CC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CS(=O)(=O)C1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine?
The InChIKey is NOLRMDWLPRCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-19(11-27(24,25)12-19)10-26-15-3-4-16-13(8-15)6-7-21-18(16)23-14-2-5-17(20)22-9-14/h2-9H,10-12H2,1H3,(H,21,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine has a molecular weight of 403.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine is sourced from PubChem (CID 170614575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).