[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

C25H26ClN3O2 — CID 159343672

IUPAC[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1)N1CCCC(C2CNC2)C1
InChIInChI=1S/C25H26ClN3O2/c26-18-9-16-10-23(25(30)29-8-2-3-15(14-29)17-12-27-13-17)31-24(16)21(11-18)19-6-7-28-22-5-1-4-20(19)22/h1,4,6-7,9,11,15,17,23,27H,2-3,5,8,10,12-14H2
InChIKeyLGLGRKSCBYPJQL-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.73
Rot. Bonds3

About [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 159343672) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID159343672
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C(C1Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1)N1CCCC(C2CNC2)C1
InChIInChI=1S/C25H26ClN3O2/c26-18-9-16-10-23(25(30)29-8-2-3-15(14-29)17-12-27-13-17)31-24(16)21(11-18)19-6-7-28-22-5-1-4-20(19)22/h1,4,6-7,9,11,15,17,23,27H,2-3,5,8,10,12-14H2
InChIKeyLGLGRKSCBYPJQL-UHFFFAOYSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 159343672) is [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4c3C=CC4)c2O1)N1CCCC(C2CNC2)C1.
What is the InChIKey of [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is LGLGRKSCBYPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-18-9-16-10-23(25(30)29-8-2-3-15(14-29)17-12-27-13-17)31-24(16)21(11-18)19-6-7-28-22-5-1-4-20(19)22/h1,4,6-7,9,11,15,17,23,27H,2-3,5,8,10,12-14H2.
What are the key properties of [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
[3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 435.96 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-3-yl)piperidin-1-yl]-[5-chloro-7-(7H-cyclopenta[b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 159343672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).