1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one

C32H38ClN3O6 — CID 158176364

About 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one

1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one (PubChem CID 158176364) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one
• PubChem CID: 158176364
• Molecular Formula: C32H38ClN3O6
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.24
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one
• SMILES: CCCCC(=O)Cc1ccc(Oc2ncnc3cc(OCCCC(=O)N4CCC5(CC4)COC5)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C32H38ClN3O6/c1-3-4-6-23(37)15-22-8-9-24(16-26(22)33)42-31-25-17-28(39-2)29(18-27(25)34-21-35-31)41-14-5-7-30(38)36-12-10-32(11-13-36)19-40-20-32/h8-9,16-18,21H,3-7,10-15,19-20H2,1-2H3
• InChIKey: DLZAVRBOGOVFNU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 100.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one (CID 158176364) is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one is CCCCC(=O)Cc1ccc(Oc2ncnc3cc(OCCCC(=O)N4CCC5(CC4)COC5)c(OC)cc23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one?

The InChIKey is DLZAVRBOGOVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-3-4-6-23(37)15-22-8-9-24(16-26(22)33)42-31-25-17-28(39-2)29(18-27(25)34-21-35-31)41-14-5-7-30(38)36-12-10-32(11-13-36)19-40-20-32/h8-9,16-18,21H,3-7,10-15,19-20H2,1-2H3.

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one?

1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one has a molecular weight of 596.12 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]hexan-2-one is sourced from PubChem (CID 158176364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).