1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H23ClN4O2 — CID 118019100

IUPAC1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClN4O2/c1-3-25(32)30-8-10-31(11-9-30)26-22-14-23(27)21(15-24(22)28-16-29-26)20-13-18(33-2)12-17-6-4-5-7-19(17)20/h3-7,12-16H,1,8-11H2,2H3
InChIKeyOBDYEUMTPLGJJO-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.95
Rot. Bonds4

About 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019100) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019100
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H23ClN4O2/c1-3-25(32)30-8-10-31(11-9-30)26-22-14-23(27)21(15-24(22)28-16-29-26)20-13-18(33-2)12-17-6-4-5-7-19(17)20/h3-7,12-16H,1,8-11H2,2H3
InChIKeyOBDYEUMTPLGJJO-UHFFFAOYSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.95
H-Bond Donors ≤ 50
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-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019100) is 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OBDYEUMTPLGJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-3-25(32)30-8-10-31(11-9-30)26-22-14-23(27)21(15-24(22)28-16-29-26)20-13-18(33-2)12-17-6-4-5-7-19(17)20/h3-7,12-16H,1,8-11H2,2H3.
What are the key properties of 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).