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

C22H23N5O4 — CID 177170391

IUPAC1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CCC=C(c2ccc3oc(C(=O)N4CC(O)C4)cc3c2)C1
InChIInChI=1S/C22H23N5O4/c28-18-13-26(14-18)22(30)20-11-17-10-15(3-4-19(17)31-20)16-2-1-7-25(12-16)21(29)5-8-27-9-6-23-24-27/h2-4,6,9-11,18,28H,1,5,7-8,12-14H2
InChIKeyJQOHEKSHIQIDOU-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.55
Rot. Bonds5

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

1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170391) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170391
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CCC=C(c2ccc3oc(C(=O)N4CC(O)C4)cc3c2)C1
InChIInChI=1S/C22H23N5O4/c28-18-13-26(14-18)22(30)20-11-17-10-15(3-4-19(17)31-20)16-2-1-7-25(12-16)21(29)5-8-27-9-6-23-24-27/h2-4,6,9-11,18,28H,1,5,7-8,12-14H2
InChIKeyJQOHEKSHIQIDOU-UHFFFAOYSA-N
XLogP1.55
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-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-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170391) is 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-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-(3-hydroxyazetidine-1-carbonyl)-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-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is O=C(CCn1ccnn1)N1CCC=C(c2ccc3oc(C(=O)N4CC(O)C4)cc3c2)C1.
What is the InChIKey of 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is JQOHEKSHIQIDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c28-18-13-26(14-18)22(30)20-11-17-10-15(3-4-19(17)31-20)16-2-1-7-25(12-16)21(29)5-8-27-9-6-23-24-27/h2-4,6,9-11,18,28H,1,5,7-8,12-14H2.
What are the key properties of 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 421.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-hydroxyazetidine-1-carbonyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).