1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C24H23N5O2 — CID 177171457

IUPAC1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1ccc(-c2cc3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)ccc3o2)cn1
InChIInChI=1S/C24H23N5O2/c1-17-4-5-19(15-25-17)23-14-21-13-18(6-7-22(21)31-23)20-3-2-10-28(16-20)24(30)8-11-29-12-9-26-27-29/h3-7,9,12-15H,2,8,10-11,16H2,1H3
InChIKeyFZOYQBWMLCLBCE-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.10
Rot. Bonds5

About 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171457) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171457
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCc1ccc(-c2cc3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)ccc3o2)cn1
InChIInChI=1S/C24H23N5O2/c1-17-4-5-19(15-25-17)23-14-21-13-18(6-7-22(21)31-23)20-3-2-10-28(16-20)24(30)8-11-29-12-9-26-27-29/h3-7,9,12-15H,2,8,10-11,16H2,1H3
InChIKeyFZOYQBWMLCLBCE-UHFFFAOYSA-N
XLogP4.10
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171457) is 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is Cc1ccc(-c2cc3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)ccc3o2)cn1.
What is the InChIKey of 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is FZOYQBWMLCLBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-17-4-5-19(15-25-17)23-14-21-13-18(6-7-22(21)31-23)20-3-2-10-28(16-20)24(30)8-11-29-12-9-26-27-29/h3-7,9,12-15H,2,8,10-11,16H2,1H3.
What are the key properties of 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 413.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).