[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C25H26ClN3O3 — CID 139350910

IUPAC[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,32)23-13-16(5-8-28-23)18-11-19(15-27-14-18)21-4-3-17(12-22(21)26)24(31)29-9-6-20(30)7-10-29/h3-5,8,11-15,20,30,32H,6-7,9-10H2,1-2H3
InChIKeyOYZCCDHSYNSGLO-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.29
Rot. Bonds4

About [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350910) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350910
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,32)23-13-16(5-8-28-23)18-11-19(15-27-14-18)21-4-3-17(12-22(21)26)24(31)29-9-6-20(30)7-10-29/h3-5,8,11-15,20,30,32H,6-7,9-10H2,1-2H3
InChIKeyOYZCCDHSYNSGLO-UHFFFAOYSA-N
XLogP4.29
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350910) is [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.
What is the InChIKey of [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is OYZCCDHSYNSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-25(2,32)23-13-16(5-8-28-23)18-11-19(15-27-14-18)21-4-3-17(12-22(21)26)24(31)29-9-6-20(30)7-10-29/h3-5,8,11-15,20,30,32H,6-7,9-10H2,1-2H3.
What are the key properties of [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 451.95 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).