prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate

C20H24N4O2 — CID 89011794

IUPACprop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(c2ncnc3cc(N4CCC4)ccc23)CC1
InChIInChI=1S/C20H24N4O2/c1-14(2)26-20(25)24-10-6-15(7-11-24)19-17-5-4-16(23-8-3-9-23)12-18(17)21-13-22-19/h4-5,12-13,15H,1,3,6-11H2,2H3
InChIKeyHKTXDVSYISZWRY-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.69
Rot. Bonds3

About prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate

prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate (PubChem CID 89011794) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
PubChem CID89011794
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Nameprop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(c2ncnc3cc(N4CCC4)ccc23)CC1
InChIInChI=1S/C20H24N4O2/c1-14(2)26-20(25)24-10-6-15(7-11-24)19-17-5-4-16(23-8-3-9-23)12-18(17)21-13-22-19/h4-5,12-13,15H,1,3,6-11H2,2H3
InChIKeyHKTXDVSYISZWRY-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate (CID 89011794) is prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(c2ncnc3cc(N4CCC4)ccc23)CC1.
What is the InChIKey of prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate?
The InChIKey is HKTXDVSYISZWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14(2)26-20(25)24-10-6-15(7-11-24)19-17-5-4-16(23-8-3-9-23)12-18(17)21-13-22-19/h4-5,12-13,15H,1,3,6-11H2,2H3.
What are the key properties of prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate?
prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[7-(azetidin-1-yl)quinazolin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 89011794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).