5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile

C23H19ClN6 — CID 175247007

IUPAC5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile
SMILESCc1cc(Cl)ncc1Cn1nc(C)c2c1CN(c1ccc(C#N)c3ncccc13)C2
InChIInChI=1S/C23H19ClN6/c1-14-8-22(24)27-10-17(14)11-30-21-13-29(12-19(21)15(2)28-30)20-6-5-16(9-25)23-18(20)4-3-7-26-23/h3-8,10H,11-13H2,1-2H3
InChIKeyHCAYUVWTUPJNDS-UHFFFAOYSA-N
MW414.90 g/mol
LogP4.54
Rot. Bonds3

About 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile

5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile (PubChem CID 175247007) has the molecular formula C23H19ClN6 and a molecular weight of 414.90 g/mol. Its IUPAC name is 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile
PubChem CID175247007
Molecular FormulaC23H19ClN6
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC Name5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile
SMILESCc1cc(Cl)ncc1Cn1nc(C)c2c1CN(c1ccc(C#N)c3ncccc13)C2
InChIInChI=1S/C23H19ClN6/c1-14-8-22(24)27-10-17(14)11-30-21-13-29(12-19(21)15(2)28-30)20-6-5-16(9-25)23-18(20)4-3-7-26-23/h3-8,10H,11-13H2,1-2H3
InChIKeyHCAYUVWTUPJNDS-UHFFFAOYSA-N
XLogP4.54
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate
CID 175752801
5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile
CID 175692806
5-[(4R)-4-methyl-9-piperazin-1-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483282
5-[(4R,9aS)-8-[(6-chloro-2-methyl-3-pyridinyl)methyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 166009313
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
5-[2-[[3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 170016548
5-[(4R)-4-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483295
5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
CID 146320244
ethane;5-methylquinoline-8-carbonitrile
CID 143801649
5-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile (CID 175247007) is 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile is Cc1cc(Cl)ncc1Cn1nc(C)c2c1CN(c1ccc(C#N)c3ncccc13)C2.
What is the InChIKey of 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile?
The InChIKey is HCAYUVWTUPJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6/c1-14-8-22(24)27-10-17(14)11-30-21-13-29(12-19(21)15(2)28-30)20-6-5-16(9-25)23-18(20)4-3-7-26-23/h3-8,10H,11-13H2,1-2H3.
What are the key properties of 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile?
5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile has a molecular weight of 414.90 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 175247007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).