2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone

C31H31N3O3 — CID 58431579

IUPAC2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc(N3CCC4(CC3)OCCO4)nc2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H31N3O3/c1-23-27(21-28(25-8-4-2-5-9-25)34(23)26-10-6-3-7-11-26)29(35)20-24-12-13-30(32-22-24)33-16-14-31(15-17-33)36-18-19-37-31/h2-13,21-22H,14-20H2,1H3
InChIKeyFASJMOBRNAZWOY-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.62
Rot. Bonds6

About 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone

2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone (PubChem CID 58431579) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone
PubChem CID58431579
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone
SMILESCc1c(C(=O)Cc2ccc(N3CCC4(CC3)OCCO4)nc2)cc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H31N3O3/c1-23-27(21-28(25-8-4-2-5-9-25)34(23)26-10-6-3-7-11-26)29(35)20-24-12-13-30(32-22-24)33-16-14-31(15-17-33)36-18-19-37-31/h2-13,21-22H,14-20H2,1H3
InChIKeyFASJMOBRNAZWOY-UHFFFAOYSA-N
XLogP5.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone (CID 58431579) is 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone is Cc1c(C(=O)Cc2ccc(N3CCC4(CC3)OCCO4)nc2)cc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone?
The InChIKey is FASJMOBRNAZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-23-27(21-28(25-8-4-2-5-9-25)34(23)26-10-6-3-7-11-26)29(35)20-24-12-13-30(32-22-24)33-16-14-31(15-17-33)36-18-19-37-31/h2-13,21-22H,14-20H2,1H3.
What are the key properties of 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone?
2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone has a molecular weight of 493.61 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-(2-methyl-1,5-diphenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 58431579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).