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

C25H26N4O — CID 131672280

IUPAC3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C25H26N4O/c30-23(11-10-20-6-2-1-3-7-20)28-15-12-25(18-28)19-29(17-21-8-4-13-26-16-21)22-9-5-14-27-24(22)25/h1-9,13-14,16H,10-12,15,17-19H2
InChIKeyZBVREMOJUSKCGU-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.60
Rot. Bonds5

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

3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 131672280) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID131672280
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C25H26N4O/c30-23(11-10-20-6-2-1-3-7-20)28-15-12-25(18-28)19-29(17-21-8-4-13-26-16-21)22-9-5-14-27-24(22)25/h1-9,13-14,16H,10-12,15,17-19H2
InChIKeyZBVREMOJUSKCGU-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
CID 131669738
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
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
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
N,N-dimethyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-sulfonamide
CID 131669740
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
1-[(5R)-7-(3-phenylpropyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 97393132
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
(5R)-7-(cyclopropylmethyl)-2-(3-pyridin-3-ylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97156301

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one (CID 131672280) is 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one is O=C(CCc1ccccc1)N1CCC2(C1)CN(Cc1cccnc1)c1cccnc12.
What is the InChIKey of 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is ZBVREMOJUSKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c30-23(11-10-20-6-2-1-3-7-20)28-15-12-25(18-28)19-29(17-21-8-4-13-26-16-21)22-9-5-14-27-24(22)25/h1-9,13-14,16H,10-12,15,17-19H2.
What are the key properties of 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one?
3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 131672280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).