4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile

C28H31N5O — CID 155418685

IUPAC4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Cc3ccc(C#N)cc3)c2CCC1C
InChIInChI=1S/C28H31N5O/c1-19-3-8-26-27(15-21-4-6-22(16-29)7-5-21)25(9-10-28(26)33(19)20(2)34)23-17-31-32(18-23)24-11-13-30-14-12-24/h4-7,9-10,17-19,24,30H,3,8,11-15H2,1-2H3
InChIKeyQPOIBEVFRLAWQH-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.62
Rot. Bonds4

About 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile

4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile (PubChem CID 155418685) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile
PubChem CID155418685
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Cc3ccc(C#N)cc3)c2CCC1C
InChIInChI=1S/C28H31N5O/c1-19-3-8-26-27(15-21-4-6-22(16-29)7-5-21)25(9-10-28(26)33(19)20(2)34)23-17-31-32(18-23)24-11-13-30-14-12-24/h4-7,9-10,17-19,24,30H,3,8,11-15H2,1-2H3
InChIKeyQPOIBEVFRLAWQH-UHFFFAOYSA-N
XLogP4.62
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile (CID 155418685) is 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile is CC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Cc3ccc(C#N)cc3)c2CCC1C.
What is the InChIKey of 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile?
The InChIKey is QPOIBEVFRLAWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-3-8-26-27(15-21-4-6-22(16-29)7-5-21)25(9-10-28(26)33(19)20(2)34)23-17-31-32(18-23)24-11-13-30-14-12-24/h4-7,9-10,17-19,24,30H,3,8,11-15H2,1-2H3.
What are the key properties of 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile?
4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile has a molecular weight of 453.59 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 155418685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).