4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

C28H27N5O — CID 118407401

IUPAC4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H27N5O/c1-19-15-23(16-20(2)31-19)32-11-13-33(14-12-32)26-18-30-27-24(5-4-6-25(27)28(26)34-3)22-9-7-21(17-29)8-10-22/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyGRBXQXTWMSBLKH-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.12
Rot. Bonds4

About 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407401) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407401
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H27N5O/c1-19-15-23(16-20(2)31-19)32-11-13-33(14-12-32)26-18-30-27-24(5-4-6-25(27)28(26)34-3)22-9-7-21(17-29)8-10-22/h4-10,15-16,18H,11-14H2,1-3H3
InChIKeyGRBXQXTWMSBLKH-UHFFFAOYSA-N
XLogP5.12
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407401) is 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(N2CCN(c3cc(C)nc(C)c3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is GRBXQXTWMSBLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-19-15-23(16-20(2)31-19)32-11-13-33(14-12-32)26-18-30-27-24(5-4-6-25(27)28(26)34-3)22-9-7-21(17-29)8-10-22/h4-10,15-16,18H,11-14H2,1-3H3.
What are the key properties of 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 449.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).