5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile

C21H18ClN5 — CID 175692806

IUPAC5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC3CC(C2)N3Cc2ccc(Cl)nc2)c2cccnc12
InChIInChI=1S/C21H18ClN5/c22-20-6-3-14(10-25-20)11-27-16-8-17(27)13-26(12-16)19-5-4-15(9-23)21-18(19)2-1-7-24-21/h1-7,10,16-17H,8,11-13H2
InChIKeyIXJZVGWKAWJEIB-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.62
Rot. Bonds3

About 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile

5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile (PubChem CID 175692806) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile
PubChem CID175692806
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile
SMILESN#Cc1ccc(N2CC3CC(C2)N3Cc2ccc(Cl)nc2)c2cccnc12
InChIInChI=1S/C21H18ClN5/c22-20-6-3-14(10-25-20)11-27-16-8-17(27)13-26(12-16)19-5-4-15(9-23)21-18(19)2-1-7-24-21/h1-7,10,16-17H,8,11-13H2
InChIKeyIXJZVGWKAWJEIB-UHFFFAOYSA-N
XLogP3.62
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
CID 146320244
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
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
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-[(3S,5R)-3-methyl-5-(methylamino)piperidin-1-yl]quinoline-8-carbonitrile
CID 121411610
5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
5-[(2S,6R)-2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 146316832
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
5-[(4R,9aS)-8-[2-[6-(3-amino-3-methylazetidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192765
[4-[5-[[(4R,10aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,7,9,10,10a-octahydropyrazino[1,2-d][1,4]diazepin-8-yl]methyl]pyrimidin-2-yl]piperazin-1-yl]-methylborinic acid
CID 167337676
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile (CID 175692806) is 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile is N#Cc1ccc(N2CC3CC(C2)N3Cc2ccc(Cl)nc2)c2cccnc12.
What is the InChIKey of 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile?
The InChIKey is IXJZVGWKAWJEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c22-20-6-3-14(10-25-20)11-27-16-8-17(27)13-26(12-16)19-5-4-15(9-23)21-18(19)2-1-7-24-21/h1-7,10,16-17H,8,11-13H2.
What are the key properties of 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile?
5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile has a molecular weight of 375.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(6-chloro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 175692806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).