4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

C23H25N5O2 — CID 177042552

IUPAC4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc2c(=O)[nH]c(CCN3CCN(Cc4ccc(C#N)cc4)CC3)nc12
InChIInChI=1S/C23H25N5O2/c1-30-20-4-2-3-19-22(20)25-21(26-23(19)29)9-10-27-11-13-28(14-12-27)16-18-7-5-17(15-24)6-8-18/h2-8H,9-14,16H2,1H3,(H,25,26,29)
InChIKeyFWMPQEJPUMXGGH-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.16
Rot. Bonds6

About 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 177042552) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID177042552
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc2c(=O)[nH]c(CCN3CCN(Cc4ccc(C#N)cc4)CC3)nc12
InChIInChI=1S/C23H25N5O2/c1-30-20-4-2-3-19-22(20)25-21(26-23(19)29)9-10-27-11-13-28(14-12-27)16-18-7-5-17(15-24)6-8-18/h2-8H,9-14,16H2,1H3,(H,25,26,29)
InChIKeyFWMPQEJPUMXGGH-UHFFFAOYSA-N
XLogP2.16
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[4-[3-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 177042421
3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal
CID 177042597
3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 177042308
4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile
CID 133368162
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
8-methoxy-2-[1-methoxy-3-[4-(2-methoxyethyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one
CID 177042416
2-(dimethylamino)-8-methoxy-3H-quinazolin-4-one
CID 136981745
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8710918
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 177042552) is 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is COc1cccc2c(=O)[nH]c(CCN3CCN(Cc4ccc(C#N)cc4)CC3)nc12.
What is the InChIKey of 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is FWMPQEJPUMXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-30-20-4-2-3-19-22(20)25-21(26-23(19)29)9-10-27-11-13-28(14-12-27)16-18-7-5-17(15-24)6-8-18/h2-8H,9-14,16H2,1H3,(H,25,26,29).
What are the key properties of 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 403.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 177042552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).