7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine

C27H30N6O — CID 155099397

IUPAC7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H30N6O/c28-24-17-22(25-26(29-24)31-32-30-25)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18H2,(H3,28,29,30,31,32)
InChIKeySQMUDVLRJDVFEN-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.37
Rot. Bonds6

About 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine

7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 155099397) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID155099397
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H30N6O/c28-24-17-22(25-26(29-24)31-32-30-25)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18H2,(H3,28,29,30,31,32)
InChIKeySQMUDVLRJDVFEN-UHFFFAOYSA-N
XLogP4.37
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-7-(methoxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 19792191
7-[(1R)-1-phenyl-4-(4-phenylpiperidin-1-yl)butyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431915
7-[1-phenyl-3-[(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155113178
7-[(1R)-1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162643421
7-[(1R)-1-phenyl-3-phenylmethoxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162670874
2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22100355
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099252
7-[1-phenyl-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 155112981
3-((2s,6r)-6-Phenyltetrahydro-2h-pyran-2-yl)-3h-[1,2,3]triazolo[4,5-b]pyridine
CID 177821543
1'-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 162578377
3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine
CID 44554656

Frequently Asked Questions

What is the IUPAC name of 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine (CID 155099397) is 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is SQMUDVLRJDVFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c28-24-17-22(25-26(29-24)31-32-30-25)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18H2,(H3,28,29,30,31,32).
What are the key properties of 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine?
7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 454.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 155099397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).