3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride

C27H27ClN4O2 — CID 162323183

IUPAC3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2ncn1C1CCN(CCN2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H26N4O2.ClH/c32-27-21-7-1-2-8-22(21)28-19-31(27)20-13-15-29(16-14-20)17-18-30-23-9-3-5-11-25(23)33-26-12-6-4-10-24(26)30;/h1-12,19-20H,13-18H2;1H
InChIKeyWMMLMTSPPMVVPK-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.40
Rot. Bonds4

About 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride

3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride (PubChem CID 162323183) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride
PubChem CID162323183
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride
SMILESCl.O=c1c2ccccc2ncn1C1CCN(CCN2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H26N4O2.ClH/c32-27-21-7-1-2-8-22(21)28-19-31(27)20-13-15-29(16-14-20)17-18-30-23-9-3-5-11-25(23)33-26-12-6-4-10-24(26)30;/h1-12,19-20H,13-18H2;1H
InChIKeyWMMLMTSPPMVVPK-UHFFFAOYSA-N
XLogP5.40
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride?
The IUPAC name of 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride (CID 162323183) is 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride is Cl.O=c1c2ccccc2ncn1C1CCN(CCN2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride?
The InChIKey is WMMLMTSPPMVVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2.ClH/c32-27-21-7-1-2-8-22(21)28-19-31(27)20-13-15-29(16-14-20)17-18-30-23-9-3-5-11-25(23)33-26-12-6-4-10-24(26)30;/h1-12,19-20H,13-18H2;1H.
What are the key properties of 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride?
3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride has a molecular weight of 474.99 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenoxazin-10-ylethyl)piperidin-4-yl]quinazolin-4-one;hydrochloride is sourced from PubChem (CID 162323183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).