1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one

C21H21N3O — CID 142290951

IUPAC1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(C3=CCCC=C3)cc3cncnc23)C1
InChIInChI=1S/C21H21N3O/c1-2-20(25)24-9-8-16(13-24)19-11-17(15-6-4-3-5-7-15)10-18-12-22-14-23-21(18)19/h2,4,6-7,10-12,14,16H,1,3,5,8-9,13H2
InChIKeyVFTQOZHXQSUPDQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.87
Rot. Bonds3

About 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 142290951) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID142290951
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(C3=CCCC=C3)cc3cncnc23)C1
InChIInChI=1S/C21H21N3O/c1-2-20(25)24-9-8-16(13-24)19-11-17(15-6-4-3-5-7-15)10-18-12-22-14-23-21(18)19/h2,4,6-7,10-12,14,16H,1,3,5,8-9,13H2
InChIKeyVFTQOZHXQSUPDQ-UHFFFAOYSA-N
XLogP3.87
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 142290951) is 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(C3=CCCC=C3)cc3cncnc23)C1.
What is the InChIKey of 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VFTQOZHXQSUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-20(25)24-9-8-16(13-24)19-11-17(15-6-4-3-5-7-15)10-18-12-22-14-23-21(18)19/h2,4,6-7,10-12,14,16H,1,3,5,8-9,13H2.
What are the key properties of 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 331.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-cyclohexa-1,5-dien-1-ylquinazolin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142290951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).