1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea

C28H34ClN5O5 — CID 78318786

About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea (PubChem CID 78318786) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea
• PubChem CID: 78318786
• Molecular Formula: C28H34ClN5O5
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCC5(COC5)C4)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C28H34ClN5O5/c1-3-8-30-27(35)33-22-6-5-19(12-21(22)29)39-26-20-13-24(36-2)25(14-23(20)31-18-32-26)38-11-4-9-34-10-7-28(15-34)16-37-17-28/h5-6,12-14,18H,3-4,7-11,15-17H2,1-2H3,(H2,30,33,35)
• InChIKey: JBXUWCDEPFTZNG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea (CID 78318786) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCC5(COC5)C4)c(OC)cc23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The InChIKey is JBXUWCDEPFTZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-3-8-30-27(35)33-22-6-5-19(12-21(22)29)39-26-20-13-24(36-2)25(14-23(20)31-18-32-26)38-11-4-9-34-10-7-28(15-34)16-37-17-28/h5-6,12-14,18H,3-4,7-11,15-17H2,1-2H3,(H2,30,33,35).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea has a molecular weight of 556.06 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea is sourced from PubChem (CID 78318786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).