1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one

C27H32ClN5O5 — CID 11489610

About 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 11489610) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 11489610
• Molecular Formula: C27H32ClN5O5
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C27H32ClN5O5/c1-17(2)27(34)33-10-8-32(9-11-33)7-4-12-36-23-14-20-18(13-22(23)35-3)26(30-15-29-20)31-24-19(28)5-6-21-25(24)38-16-37-21/h5-6,13-15,17H,4,7-12,16H2,1-3H3,(H,29,30,31)
• InChIKey: KVDGYLZUANYYTR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one (CID 11489610) is 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one is COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one?

The InChIKey is KVDGYLZUANYYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-17(2)27(34)33-10-8-32(9-11-33)7-4-12-36-23-14-20-18(13-22(23)35-3)26(30-15-29-20)31-24-19(28)5-6-21-25(24)38-16-37-21/h5-6,13-15,17H,4,7-12,16H2,1-3H3,(H,29,30,31).

What are the key properties of 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one?

1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 542.04 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 11489610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).