15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

C26H32ClN3O3 — CID 133069021

IUPAC15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESCc1cccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1
InChIInChI=1S/C26H32ClN3O3/c1-19-7-6-8-22(29-19)25(32)30-14-12-26(13-15-30)11-4-2-3-5-16-33-23-10-9-20(27)17-21(23)24(31)28-18-26/h6-10,17H,2-5,11-16,18H2,1H3,(H,28,31)
InChIKeyVPYFKKMYTKZGPU-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.04
Rot. Bonds1

About 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one

15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (PubChem CID 133069021) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.

Molecular Properties

Compound Name15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
PubChem CID133069021
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
SMILESCc1cccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1
InChIInChI=1S/C26H32ClN3O3/c1-19-7-6-8-22(29-19)25(32)30-14-12-26(13-15-30)11-4-2-3-5-16-33-23-10-9-20(27)17-21(23)24(31)28-18-26/h6-10,17H,2-5,11-16,18H2,1H3,(H,28,31)
InChIKeyVPYFKKMYTKZGPU-UHFFFAOYSA-N
XLogP5.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The IUPAC name of 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one (CID 133069021) is 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one.
What is the SMILES notation for 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The canonical SMILES for 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is Cc1cccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1.
What is the InChIKey of 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
The InChIKey is VPYFKKMYTKZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-19-7-6-8-22(29-19)25(32)30-14-12-26(13-15-30)11-4-2-3-5-16-33-23-10-9-20(27)17-21(23)24(31)28-18-26/h6-10,17H,2-5,11-16,18H2,1H3,(H,28,31).
What are the key properties of 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one?
15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one has a molecular weight of 470.01 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-1'-(6-methylpyridine-2-carbonyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one is sourced from PubChem (CID 133069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).