6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C21H33N5O2 — CID 154702343

IUPAC6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NCNC2CCC(OCCCCN3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C21H33N5O2/c27-21-18-15-17(6-7-19(18)23-16-24-21)28-14-4-3-9-25-10-12-26(13-11-25)20-5-1-2-8-22-20/h1-2,5,8,17-19,23H,3-4,6-7,9-16H2,(H,24,27)
InChIKeyFCGMQRQSUIJSFG-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.21
Rot. Bonds7

About 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154702343) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154702343
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NCNC2CCC(OCCCCN3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C21H33N5O2/c27-21-18-15-17(6-7-19(18)23-16-24-21)28-14-4-3-9-25-10-12-26(13-11-25)20-5-1-2-8-22-20/h1-2,5,8,17-19,23H,3-4,6-7,9-16H2,(H,24,27)
InChIKeyFCGMQRQSUIJSFG-UHFFFAOYSA-N
XLogP1.21
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370436
6-[4-[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370437
6-[4-[3-(7-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370438
6-[4-[3-(8-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370439
2-[4-oxo-4-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954080
2-[4-oxo-4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954099
6-{[(6-Methoxy-2-oxo-1,2-dihydroquinolin-3-
CID 145866180
US10464919, Example 86
CID 154584581
6-[4-[3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370430
6-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 162370431
6-[4-[3-(6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370433
6-[4-[3-(7-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 162370434

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154702343) is 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NCNC2CCC(OCCCCN3CCN(c4ccccn4)CC3)CC12.
What is the InChIKey of 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is FCGMQRQSUIJSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c27-21-18-15-17(6-7-19(18)23-16-24-21)28-14-4-3-9-25-10-12-26(13-11-25)20-5-1-2-8-22-20/h1-2,5,8,17-19,23H,3-4,6-7,9-16H2,(H,24,27).
What are the key properties of 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 387.53 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).