1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H25ClN4O2 — CID 118019158

About 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019158) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 118019158
• Molecular Formula: C27H25ClN4O2
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(C)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C27H25ClN4O2/c1-4-23(33)31-11-13-32(14-12-31)27-20-15-21(28)24(17(2)26(20)29-16-30-27)25-19-8-6-5-7-18(19)9-10-22(25)34-3/h4-10,15-16H,1,11-14H2,2-3H3
• InChIKey: NHUXFKLNNPTRPP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019158) is 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(C)c(-c4c(OC)ccc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NHUXFKLNNPTRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-4-23(33)31-11-13-32(14-12-31)27-20-15-21(28)24(17(2)26(20)29-16-30-27)25-19-8-6-5-7-18(19)9-10-22(25)34-3/h4-10,15-16H,1,11-14H2,2-3H3.

What are the key properties of 1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 472.98 g/mol, XLogP of 5.26, 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-(2-methoxynaphthalen-1-yl)-8-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).