1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C26H25N5O3 — CID 167487866

About 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167487866) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167487866
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc5ncccc5c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C26H25N5O3/c1-3-25(32)31-11-8-19(9-12-31)34-24-14-20-22(15-23(24)33-2)28-16-29-26(20)30-18-6-7-21-17(13-18)5-4-10-27-21/h3-7,10,13-16,19H,1,8-9,11-12H2,2H3,(H,28,29,30)
• InChIKey: MSNUIKUMKYCHPT-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167487866) is 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc5ncccc5c4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is MSNUIKUMKYCHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-3-25(32)31-11-8-19(9-12-31)34-24-14-20-22(15-23(24)33-2)28-16-29-26(20)30-18-6-7-21-17(13-18)5-4-10-27-21/h3-7,10,13-16,19H,1,8-9,11-12H2,2H3,(H,28,29,30).

What are the key properties of 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).