1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone

C24H23N3O — CID 144500959

IUPAC1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3ccc(C(C)=O)cc3)ccc2n1
InChIInChI=1S/C24H23N3O/c1-5-7-8-17(6-2)23-26-22-14-13-20(15-21(22)24(25-4)27-23)19-11-9-18(10-12-19)16(3)28/h5-15H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,17-8+
InChIKeyZTGZNZZNTJODKM-DJZAMEBTSA-N
MW369.47 g/mol
LogP5.69
Rot. Bonds6

About 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone

1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone (PubChem CID 144500959) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
PubChem CID144500959
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3ccc(C(C)=O)cc3)ccc2n1
InChIInChI=1S/C24H23N3O/c1-5-7-8-17(6-2)23-26-22-14-13-20(15-21(22)24(25-4)27-23)19-11-9-18(10-12-19)16(3)28/h5-15H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,17-8+
InChIKeyZTGZNZZNTJODKM-DJZAMEBTSA-N
XLogP5.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone (CID 144500959) is 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone is C=C/C(=C\C=C/C)c1nc(NC)c2cc(-c3ccc(C(C)=O)cc3)ccc2n1.
What is the InChIKey of 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone?
The InChIKey is ZTGZNZZNTJODKM-DJZAMEBTSA-N. The full InChI is InChI=1S/C24H23N3O/c1-5-7-8-17(6-2)23-26-22-14-13-20(15-21(22)24(25-4)27-23)19-11-9-18(10-12-19)16(3)28/h5-15H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,17-8+.
What are the key properties of 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone?
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone is sourced from PubChem (CID 144500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).