[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C26H28ClN3O3 — CID 139350947

IUPAC[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(CO)c1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccncc1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-22(17-5-9-28-10-6-17)13-19(15-29-24)21-4-3-18(14-23(21)27)25(33)30-11-7-20(32)8-12-30/h3-6,9-10,13-15,20,31-32H,7-8,11-12,16H2,1-2H3
InChIKeyIKAVJXLNHNEJHI-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.33
Rot. Bonds5

About [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350947) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350947
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(CO)c1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccncc1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-22(17-5-9-28-10-6-17)13-19(15-29-24)21-4-3-18(14-23(21)27)25(33)30-11-7-20(32)8-12-30/h3-6,9-10,13-15,20,31-32H,7-8,11-12,16H2,1-2H3
InChIKeyIKAVJXLNHNEJHI-UHFFFAOYSA-N
XLogP4.33
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350947) is [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)(CO)c1ncc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)cc1-c1ccncc1.
What is the InChIKey of [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IKAVJXLNHNEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-26(2,16-31)24-22(17-5-9-28-10-6-17)13-19(15-29-24)21-4-3-18(14-23(21)27)25(33)30-11-7-20(32)8-12-30/h3-6,9-10,13-15,20,31-32H,7-8,11-12,16H2,1-2H3.
What are the key properties of [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 465.98 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[6-(1-hydroxy-2-methylpropan-2-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).