1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone

C27H30N2O4 — CID 42665678

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C27H30N2O4/c1-3-31-25-12-8-7-11-23(25)29-20(2)22(19-24(29)21-9-5-4-6-10-21)26(30)28-15-13-27(14-16-28)32-17-18-33-27/h4-12,19H,3,13-18H2,1-2H3
InChIKeyNQQJUMJJDJJBNP-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.83
Rot. Bonds5

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (PubChem CID 42665678) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
PubChem CID42665678
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C27H30N2O4/c1-3-31-25-12-8-7-11-23(25)29-20(2)22(19-24(29)21-9-5-4-6-10-21)26(30)28-15-13-27(14-16-28)32-17-18-33-27/h4-12,19H,3,13-18H2,1-2H3
InChIKeyNQQJUMJJDJJBNP-UHFFFAOYSA-N
XLogP4.83
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-ethoxyphenyl)methanone
CID 17250136
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
N-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 46126484
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 51109876
[1-(4-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7230572
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(3-methylphenyl)methoxy]phenyl]methanone
CID 43057730
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134060202
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
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (CID 42665678) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is CCOc1ccccc1-n1c(-c2ccccc2)cc(C(=O)N2CCC3(CC2)OCCO3)c1C.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The InChIKey is NQQJUMJJDJJBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-31-25-12-8-7-11-23(25)29-20(2)22(19-24(29)21-9-5-4-6-10-21)26(30)28-15-13-27(14-16-28)32-17-18-33-27/h4-12,19H,3,13-18H2,1-2H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone has a molecular weight of 446.55 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 42665678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).