1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

C17H20N4O2 — CID 170709572

IUPAC1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(CNc2ncc3ccccc3n2)CC1
InChIInChI=1S/C17H20N4O2/c1-2-15(22)21-9-7-17(23,8-10-21)12-19-16-18-11-13-5-3-4-6-14(13)20-16/h2-6,11,23H,1,7-10,12H2,(H,18,19,20)
InChIKeyLAPLYLFVJDPQAS-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.58
Rot. Bonds4

About 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170709572) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID170709572
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(CNc2ncc3ccccc3n2)CC1
InChIInChI=1S/C17H20N4O2/c1-2-15(22)21-9-7-17(23,8-10-21)12-19-16-18-11-13-5-3-4-6-14(13)20-16/h2-6,11,23H,1,7-10,12H2,(H,18,19,20)
InChIKeyLAPLYLFVJDPQAS-UHFFFAOYSA-N
XLogP1.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (CID 170709572) is 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(O)(CNc2ncc3ccccc3n2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LAPLYLFVJDPQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-15(22)21-9-7-17(23,8-10-21)12-19-16-18-11-13-5-3-4-6-14(13)20-16/h2-6,11,23H,1,7-10,12H2,(H,18,19,20).
What are the key properties of 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[(quinazolin-2-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170709572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).