3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one

C21H26N4O — CID 131669738

IUPAC3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C21H26N4O/c1-16(2)11-19(26)24-10-7-21(14-24)15-25(13-17-5-3-8-22-12-17)18-6-4-9-23-20(18)21/h3-6,8-9,12,16H,7,10-11,13-15H2,1-2H3
InChIKeyVJFXUOQWDAVHPU-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.01
Rot. Bonds4

About 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one

3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one (PubChem CID 131669738) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
PubChem CID131669738
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C21H26N4O/c1-16(2)11-19(26)24-10-7-21(14-24)15-25(13-17-5-3-8-22-12-17)18-6-4-9-23-20(18)21/h3-6,8-9,12,16H,7,10-11,13-15H2,1-2H3
InChIKeyVJFXUOQWDAVHPU-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131672280
2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155864894
(4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 155865655
(5-methylfuran-2-yl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694567
N,N-dimethyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-sulfonamide
CID 131669740
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 171692906
1'-(cyclopropylmethyl)-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669737
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911
2-(3-methylbutanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45198587
(5S)-9-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371896

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one (CID 131669738) is 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one is CC(C)CC(=O)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12.
What is the InChIKey of 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one?
The InChIKey is VJFXUOQWDAVHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16(2)11-19(26)24-10-7-21(14-24)15-25(13-17-5-3-8-22-12-17)18-6-4-9-23-20(18)21/h3-6,8-9,12,16H,7,10-11,13-15H2,1-2H3.
What are the key properties of 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one?
3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one has a molecular weight of 350.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one is sourced from PubChem (CID 131669738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).