1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone

C25H27N3O3 — CID 71841010

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H27N3O3/c1-19-4-2-3-5-21(19)17-28-18-22(20-6-10-26-11-7-20)16-23(28)24(29)27-12-8-25(9-13-27)30-14-15-31-25/h2-7,10-11,16,18H,8-9,12-15,17H2,1H3
InChIKeyQUGVYBYXHDYPJJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.89
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone (PubChem CID 71841010) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone
PubChem CID71841010
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone
SMILESCc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H27N3O3/c1-19-4-2-3-5-21(19)17-28-18-22(20-6-10-26-11-7-20)16-23(28)24(29)27-12-8-25(9-13-27)30-14-15-31-25/h2-7,10-11,16,18H,8-9,12-15,17H2,1H3
InChIKeyQUGVYBYXHDYPJJ-UHFFFAOYSA-N
XLogP3.89
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclohexylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone
CID 71840996
ethyl 1-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 53159779
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(2-methylphenyl)methylamino]-4-pyridinyl]methanone
CID 109169691
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(2-methylphenyl)methylamino]pyridazin-3-yl]methanone
CID 109118019
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
1-[(2-methylphenyl)methyl]-4-pyridin-4-yl-N-(1-pyridin-3-ylethyl)pyrrole-2-carboxamide
CID 71840985
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718430
(4-methylpiperazin-1-yl)-(1-propyl-4-pyridin-4-ylpyrrol-2-yl)methanone
CID 71840944
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372931
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-methylphenyl)pyridine-2-carboxamide
CID 109088575
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109088588

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone (CID 71841010) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone is Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone?
The InChIKey is QUGVYBYXHDYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-19-4-2-3-5-21(19)17-28-18-22(20-6-10-26-11-7-20)16-23(28)24(29)27-12-8-25(9-13-27)30-14-15-31-25/h2-7,10-11,16,18H,8-9,12-15,17H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 3.89, 4 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-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone is sourced from PubChem (CID 71841010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).