N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide

C26H29ClN4O5 — CID 167112882

About N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide

N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide (PubChem CID 167112882) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide
• PubChem CID: 167112882
• Molecular Formula: C26H29ClN4O5
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide
• SMILES: COc1cc2c(Oc3ccc(NC=O)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2
• InChI: InChI=1S/C26H29ClN4O5/c1-33-23-12-19-22(28-16-29-25(19)36-18-3-4-21(30-17-32)20(27)11-18)13-24(23)35-10-2-7-31-8-5-26(6-9-31)14-34-15-26/h3-4,11-13,16-17H,2,5-10,14-15H2,1H3,(H,30,32)
• InChIKey: QOUDTEIEABDALG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide?

The IUPAC name of N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide (CID 167112882) is N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide is COc1cc2c(Oc3ccc(NC=O)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2.

What is the InChIKey of N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide?

The InChIKey is QOUDTEIEABDALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-33-23-12-19-22(28-16-29-25(19)36-18-3-4-21(30-17-32)20(27)11-18)13-24(23)35-10-2-7-31-8-5-26(6-9-31)14-34-15-26/h3-4,11-13,16-17H,2,5-10,14-15H2,1H3,(H,30,32).

What are the key properties of N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide?

N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide has a molecular weight of 512.99 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]formamide is sourced from PubChem (CID 167112882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).