2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile

C26H31N5O — CID 24810795

IUPAC2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile
SMILESCCN1CCN(C(CC)(CC)c2nc3ccc(C#N)cc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c1-4-26(5-2,30-16-14-29(6-3)15-17-30)25-28-23-13-12-20(19-27)18-22(23)24(32)31(25)21-10-8-7-9-11-21/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyYYBDBGCACKKJKO-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile

2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile (PubChem CID 24810795) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile
PubChem CID24810795
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile
SMILESCCN1CCN(C(CC)(CC)c2nc3ccc(C#N)cc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c1-4-26(5-2,30-16-14-29(6-3)15-17-30)25-28-23-13-12-20(19-27)18-22(23)24(32)31(25)21-10-8-7-9-11-21/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyYYBDBGCACKKJKO-UHFFFAOYSA-N
XLogP3.91
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile (CID 24810795) is 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile is CCN1CCN(C(CC)(CC)c2nc3ccc(C#N)cc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile?
The InChIKey is YYBDBGCACKKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-26(5-2,30-16-14-29(6-3)15-17-30)25-28-23-13-12-20(19-27)18-22(23)24(32)31(25)21-10-8-7-9-11-21/h7-13,18H,4-6,14-17H2,1-3H3.
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile?
2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile has a molecular weight of 429.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-4-oxo-3-phenylquinazoline-6-carbonitrile is sourced from PubChem (CID 24810795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).