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

C26H28ClN3O3 — CID 139350983

IUPAC[3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,33-3)24-14-17(6-9-29-24)19-12-20(16-28-15-19)22-5-4-18(13-23(22)27)25(32)30-10-7-21(31)8-11-30/h4-6,9,12-16,21,31H,7-8,10-11H2,1-3H3
InChIKeySRDNJSBGMQYUOX-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.94
Rot. Bonds5

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

[3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350983) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350983
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name[3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCOC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
InChIInChI=1S/C26H28ClN3O3/c1-26(2,33-3)24-14-17(6-9-29-24)19-12-20(16-28-15-19)22-5-4-18(13-23(22)27)25(32)30-10-7-21(31)8-11-30/h4-6,9,12-16,21,31H,7-8,10-11H2,1-3H3
InChIKeySRDNJSBGMQYUOX-UHFFFAOYSA-N
XLogP4.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350983) is [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is COC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.
What is the InChIKey of [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is SRDNJSBGMQYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-26(2,33-3)24-14-17(6-9-29-24)19-12-20(16-28-15-19)22-5-4-18(13-23(22)27)25(32)30-10-7-21(31)8-11-30/h4-6,9,12-16,21,31H,7-8,10-11H2,1-3H3.
What are the key properties of [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 465.98 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(2-methoxypropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).