1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

C30H35N3O3 — CID 110064252

IUPAC1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESO=C(c1ccc2ncccc2c1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C30H35N3O3/c34-28(25-12-13-26-24(22-25)10-6-17-31-26)33-19-15-30(16-20-33)14-5-1-2-8-23-9-3-4-11-27(23)36-21-7-18-32-29(30)35/h3-4,6,9-13,17,22H,1-2,5,7-8,14-16,18-21H2,(H,32,35)
InChIKeyCYUJCASCTIRTEC-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.16
Rot. Bonds1

About 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (PubChem CID 110064252) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
PubChem CID110064252
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESO=C(c1ccc2ncccc2c1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C30H35N3O3/c34-28(25-12-13-26-24(22-25)10-6-17-31-26)33-19-15-30(16-20-33)14-5-1-2-8-23-9-3-4-11-27(23)36-21-7-18-32-29(30)35/h3-4,6,9-13,17,22H,1-2,5,7-8,14-16,18-21H2,(H,32,35)
InChIKeyCYUJCASCTIRTEC-UHFFFAOYSA-N
XLogP5.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The IUPAC name of 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (CID 110064252) is 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.
What is the SMILES notation for 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The canonical SMILES for 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is O=C(c1ccc2ncccc2c1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1.
What is the InChIKey of 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The InChIKey is CYUJCASCTIRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-28(25-12-13-26-24(22-25)10-6-17-31-26)33-19-15-30(16-20-33)14-5-1-2-8-23-9-3-4-11-27(23)36-21-7-18-32-29(30)35/h3-4,6,9-13,17,22H,1-2,5,7-8,14-16,18-21H2,(H,32,35).
What are the key properties of 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one has a molecular weight of 485.63 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 110064252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).