2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone

C31H38N4O2 — CID 110067131

IUPAC2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
SMILESO=C(Cc1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
InChIInChI=1S/C31H38N4O2/c36-30(21-26-7-5-15-32-22-26)35-17-13-31(14-18-35)12-4-3-10-28-9-1-2-11-29(28)37-20-19-34(25-31)24-27-8-6-16-33-23-27/h1-2,5-9,11,15-16,22-23H,3-4,10,12-14,17-21,24-25H2
InChIKeyHKHXMJKACHHVME-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.94
Rot. Bonds4

About 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone

2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 110067131) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
PubChem CID110067131
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
SMILESO=C(Cc1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1
InChIInChI=1S/C31H38N4O2/c36-30(21-26-7-5-15-32-22-26)35-17-13-31(14-18-35)12-4-3-10-28-9-1-2-11-29(28)37-20-19-34(25-31)24-27-8-6-16-33-23-27/h1-2,5-9,11,15-16,22-23H,3-4,10,12-14,17-21,24-25H2
InChIKeyHKHXMJKACHHVME-UHFFFAOYSA-N
XLogP4.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone (CID 110067131) is 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is O=C(Cc1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1.
What is the InChIKey of 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is HKHXMJKACHHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c36-30(21-26-7-5-15-32-22-26)35-17-13-31(14-18-35)12-4-3-10-28-9-1-2-11-29(28)37-20-19-34(25-31)24-27-8-6-16-33-23-27/h1-2,5-9,11,15-16,22-23H,3-4,10,12-14,17-21,24-25H2.
What are the key properties of 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone?
2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 498.67 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 110067131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).