1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C31H34ClN5O6 — CID 78318294

About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 78318294) has the molecular formula C31H34ClN5O6 and a molecular weight of 608.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 78318294
• Molecular Formula: C31H34ClN5O6
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.22
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCCCN1CCC2(CC1)COC2
• InChI: InChI=1S/C31H34ClN5O6/c1-20-14-29(36-43-20)35-30(38)34-24-5-4-21(15-23(24)32)42-26-6-9-33-25-17-28(27(39-2)16-22(25)26)41-13-3-10-37-11-7-31(8-12-37)18-40-19-31/h4-6,9,14-17H,3,7-8,10-13,18-19H2,1-2H3,(H2,34,35,36,38)
• InChIKey: PDXXQLWAPXXMFV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 120.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 78318294) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCCCN1CCC2(CC1)COC2.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is PDXXQLWAPXXMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O6/c1-20-14-29(36-43-20)35-30(38)34-24-5-4-21(15-23(24)32)42-26-6-9-33-25-17-28(27(39-2)16-22(25)26)41-13-3-10-37-11-7-31(8-12-37)18-40-19-31/h4-6,9,14-17H,3,7-8,10-13,18-19H2,1-2H3,(H2,34,35,36,38).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 608.10 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 78318294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).