1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one

C32H39ClN2O5 — CID 157253214

About 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one (PubChem CID 157253214) has the molecular formula C32H39ClN2O5 and a molecular weight of 567.13 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]hexan-2-one.

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]hexan-2-one
• PubChem CID: 157253214
• Molecular Formula: C32H39ClN2O5
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one
• SMILES: CCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCCCN4CCC5(CC4)COC5)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C32H39ClN2O5/c1-3-4-6-24(36)17-23-7-8-25(18-27(23)33)40-29-9-12-34-28-20-31(30(37-2)19-26(28)29)39-16-5-13-35-14-10-32(11-15-35)21-38-22-32/h7-9,12,18-20H,3-6,10-11,13-17,21-22H2,1-2H3
• InChIKey: WWMRBOIWQFBPPT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
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[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one?

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]hexan-2-one (CID 157253214) is 1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one.

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]hexan-2-one?

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]hexan-2-one is CCCCC(=O)Cc1ccc(Oc2ccnc3cc(OCCCN4CCC5(CC4)COC5)c(OC)cc23)cc1Cl.

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]hexan-2-one?

The InChIKey is WWMRBOIWQFBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O5/c1-3-4-6-24(36)17-23-7-8-25(18-27(23)33)40-29-9-12-34-28-20-31(30(37-2)19-26(28)29)39-16-5-13-35-14-10-32(11-15-35)21-38-22-32/h7-9,12,18-20H,3-6,10-11,13-17,21-22H2,1-2H3.

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]hexan-2-one?

1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one has a molecular weight of 567.13 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 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[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one is sourced from PubChem (CID 157253214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).