[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C24H22ClN3O4 — CID 155756113

IUPAC[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc4c3OCCO4)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C24H22ClN3O4/c25-21-12-15(24(30)28-7-4-18(29)5-8-28)1-2-19(21)16-11-17(14-26-13-16)20-3-6-27-23-22(20)31-9-10-32-23/h1-3,6,11-14,18,29H,4-5,7-10H2
InChIKeyRMYYIUKNBQHWSB-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.83
Rot. Bonds3

About [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 155756113) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID155756113
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc4c3OCCO4)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C24H22ClN3O4/c25-21-12-15(24(30)28-7-4-18(29)5-8-28)1-2-19(21)16-11-17(14-26-13-16)20-3-6-27-23-22(20)31-9-10-32-23/h1-3,6,11-14,18,29H,4-5,7-10H2
InChIKeyRMYYIUKNBQHWSB-UHFFFAOYSA-N
XLogP3.83
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 155756113) is [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2cncc(-c3ccnc4c3OCCO4)c2)c(Cl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is RMYYIUKNBQHWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-21-12-15(24(30)28-7-4-18(29)5-8-28)1-2-19(21)16-11-17(14-26-13-16)20-3-6-27-23-22(20)31-9-10-32-23/h1-3,6,11-14,18,29H,4-5,7-10H2.
What are the key properties of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 451.91 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 155756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).