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

C29H35ClN4O5 — CID 78318725

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

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-propylurea (PubChem CID 78318725) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-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]quinolin-4-yl]oxyphenyl]-3-propylurea
• PubChem CID: 78318725
• Molecular Formula: C29H35ClN4O5
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.23
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC5(COC5)C4)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C29H35ClN4O5/c1-3-9-32-28(35)33-23-6-5-20(14-22(23)30)39-25-7-10-31-24-16-27(26(36-2)15-21(24)25)38-13-4-11-34-12-8-29(17-34)18-37-19-29/h5-7,10,14-16H,3-4,8-9,11-13,17-19H2,1-2H3,(H2,32,33,35)
• InChIKey: JSHVFUIYFAOBEE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]quinolin-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]quinolin-4-yl]oxyphenyl]-3-propylurea (CID 78318725) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-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]quinolin-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]quinolin-4-yl]oxyphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ccnc3cc(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]quinolin-4-yl]oxyphenyl]-3-propylurea?

The InChIKey is JSHVFUIYFAOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-3-9-32-28(35)33-23-6-5-20(14-22(23)30)39-25-7-10-31-24-16-27(26(36-2)15-21(24)25)38-13-4-11-34-12-8-29(17-34)18-37-19-29/h5-7,10,14-16H,3-4,8-9,11-13,17-19H2,1-2H3,(H2,32,33,35).

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

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-propylurea has a molecular weight of 555.08 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]quinolin-4-yl]oxyphenyl]-3-propylurea is sourced from PubChem (CID 78318725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).