ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C38H66N2O5 — CID 144685642

About ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 144685642) has the molecular formula C38H66N2O5 and a molecular weight of 630.96 g/mol. Its IUPAC name is ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• PubChem CID: 144685642
• Molecular Formula: C38H66N2O5
• Molecular Weight: 630.96 g/mol
• Exact Mass: 630.50
• IUPAC Name: ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• SMILES: CC.CC.CC.CC.CCC=C(CCC(C)C)Oc1ccnc2cc(OCCCC(=O)N3CCC4(CC3)COC4)c(OC)cc12
• InChI: InChI=1S/C30H42N2O5.4C2H6/c1-5-7-23(10-9-22(2)3)37-26-11-14-31-25-19-28(27(34-4)18-24(25)26)36-17-6-8-29(33)32-15-12-30(13-16-32)20-35-21-30;4*1-2/h7,11,14,18-19,22H,5-6,8-10,12-13,15-17,20-21H2,1-4H3;4*1-2H3
• InChIKey: GJVRHZJTPFRJRL-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The IUPAC name of ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 144685642) is ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

What is the SMILES notation for ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The canonical SMILES for ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is CC.CC.CC.CC.CCC=C(CCC(C)C)Oc1ccnc2cc(OCCCC(=O)N3CCC4(CC3)COC4)c(OC)cc12.

What is the InChIKey of ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The InChIKey is GJVRHZJTPFRJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5.4C2H6/c1-5-7-23(10-9-22(2)3)37-26-11-14-31-25-19-28(27(34-4)18-24(25)26)36-17-6-8-29(33)32-15-12-30(13-16-32)20-35-21-30;4*1-2/h7,11,14,18-19,22H,5-6,8-10,12-13,15-17,20-21H2,1-4H3;4*1-2H3.

What are the key properties of ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 630.96 g/mol, XLogP of 10.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[6-methoxy-4-(7-methyloct-3-en-4-yloxy)quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 144685642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).