1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one

C27H26N4O2 — CID 142406952

IUPAC1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc(N(C=C)C=C)c3cc(-c4cc(O)cc(C)c4C=C)ccc3n2)C1
InChIInChI=1S/C27H26N4O2/c1-6-21-17(5)12-20(32)14-22(21)18-10-11-24-23(13-18)27(30(8-3)9-4)29-26(28-24)19-15-31(16-19)25(33)7-2/h6-14,19,32H,1-4,15-16H2,5H3
InChIKeyDHOWGOAWNQBKNX-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.16
Rot. Bonds7

About 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 142406952) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID142406952
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2nc(N(C=C)C=C)c3cc(-c4cc(O)cc(C)c4C=C)ccc3n2)C1
InChIInChI=1S/C27H26N4O2/c1-6-21-17(5)12-20(32)14-22(21)18-10-11-24-23(13-18)27(30(8-3)9-4)29-26(28-24)19-15-31(16-19)25(33)7-2/h6-14,19,32H,1-4,15-16H2,5H3
InChIKeyDHOWGOAWNQBKNX-UHFFFAOYSA-N
XLogP5.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280404
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-indazol-3-one
CID 134413106
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
CID 163512901
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817709
1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271248
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102
1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one
CID 146624900

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 142406952) is 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc(N(C=C)C=C)c3cc(-c4cc(O)cc(C)c4C=C)ccc3n2)C1.
What is the InChIKey of 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is DHOWGOAWNQBKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-6-21-17(5)12-20(32)14-22(21)18-10-11-24-23(13-18)27(30(8-3)9-4)29-26(28-24)19-15-31(16-19)25(33)7-2/h6-14,19,32H,1-4,15-16H2,5H3.
What are the key properties of 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 438.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142406952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).