1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile

C21H17ClN4O2 — CID 155129255

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESCOCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(C#N)cc12
InChIInChI=1S/C21H17ClN4O2/c1-27-13-28-12-16-11-26(21-9-24-18(7-23)6-19(16)21)10-14-2-3-20-15(4-14)5-17(22)8-25-20/h2-6,8-9,11H,10,12-13H2,1H3
InChIKeyYYCQUGRDTKMIFR-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.28
Rot. Bonds6

About 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile

1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile (PubChem CID 155129255) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile
PubChem CID155129255
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESCOCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(C#N)cc12
InChIInChI=1S/C21H17ClN4O2/c1-27-13-28-12-16-11-26(21-9-24-18(7-23)6-19(16)21)10-14-2-3-20-15(4-14)5-17(22)8-25-20/h2-6,8-9,11H,10,12-13H2,1H3
InChIKeyYYCQUGRDTKMIFR-UHFFFAOYSA-N
XLogP4.28
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrrolo[2,3-c]pyridine-5-carbonitrile
CID 134178374
1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethyl)pyrazolo[3,4-c]pyridine-4-carbonitrile
CID 155129250
methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
CID 134178184
3-chloro-6-[[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]quinoline
CID 138658494
3-chloro-6-[(4-chloro-3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline
CID 134178697
2-methoxyethyl 7-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 138658683
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
CID 158577660
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
3-chloro-6-(imidazol-1-ylmethyl)quinoline
CID 174964420
zinc;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-c]pyridine-3-carboxamide;5-bromo-1H-pyrrolo[2,3-c]pyridine;deuterio(fluoro)methane;1H-pyrrolo[2,3-c]pyridine-5-carbonitrile;dicyanide
CID 159830221
1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 134178700

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile (CID 155129255) is 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile is COCOCc1cn(Cc2ccc3ncc(Cl)cc3c2)c2cnc(C#N)cc12.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile?
The InChIKey is YYCQUGRDTKMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-27-13-28-12-16-11-26(21-9-24-18(7-23)6-19(16)21)10-14-2-3-20-15(4-14)5-17(22)8-25-20/h2-6,8-9,11H,10,12-13H2,1H3.
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile?
1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile has a molecular weight of 392.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-3-(methoxymethoxymethyl)pyrrolo[2,3-c]pyridine-5-carbonitrile is sourced from PubChem (CID 155129255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).