1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile

C23H23ClN6O — CID 58547649

IUPAC1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
SMILESCOc1cc(N2CC(c3nccnc3N3CCC(C#N)CC3)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H23ClN6O/c1-31-20-11-21(28-19-3-2-17(24)10-18(19)20)30-13-16(14-30)22-23(27-7-6-26-22)29-8-4-15(12-25)5-9-29/h2-3,6-7,10-11,15-16H,4-5,8-9,13-14H2,1H3
InChIKeyIMYTWNBQORJPFX-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.03
Rot. Bonds4

About 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile

1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile (PubChem CID 58547649) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
PubChem CID58547649
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile
SMILESCOc1cc(N2CC(c3nccnc3N3CCC(C#N)CC3)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H23ClN6O/c1-31-20-11-21(28-19-3-2-17(24)10-18(19)20)30-13-16(14-30)22-23(27-7-6-26-22)29-8-4-15(12-25)5-9-29/h2-3,6-7,10-11,15-16H,4-5,8-9,13-14H2,1H3
InChIKeyIMYTWNBQORJPFX-UHFFFAOYSA-N
XLogP4.03
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile (CID 58547649) is 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile is COc1cc(N2CC(c3nccnc3N3CCC(C#N)CC3)C2)nc2ccc(Cl)cc12.
What is the InChIKey of 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
The InChIKey is IMYTWNBQORJPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-31-20-11-21(28-19-3-2-17(24)10-18(19)20)30-13-16(14-30)22-23(27-7-6-26-22)29-8-4-15(12-25)5-9-29/h2-3,6-7,10-11,15-16H,4-5,8-9,13-14H2,1H3.
What are the key properties of 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile?
1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile has a molecular weight of 434.93 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(6-chloro-4-methoxyquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 58547649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).