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

C25H24ClN3O4 — CID 139350840

IUPAC[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc(C4OCCO4)c3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C25H24ClN3O4/c26-22-12-17(24(31)29-7-4-20(30)5-8-29)1-2-21(22)19-11-18(14-27-15-19)16-3-6-28-23(13-16)25-32-9-10-33-25/h1-3,6,11-15,20,25,30H,4-5,7-10H2
InChIKeyZYEVWPKPGYALNC-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.11
Rot. Bonds4

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

[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350840) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350840
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cncc(-c3ccnc(C4OCCO4)c3)c2)c(Cl)c1)N1CCC(O)CC1
InChIInChI=1S/C25H24ClN3O4/c26-22-12-17(24(31)29-7-4-20(30)5-8-29)1-2-21(22)19-11-18(14-27-15-19)16-3-6-28-23(13-16)25-32-9-10-33-25/h1-3,6,11-15,20,25,30H,4-5,7-10H2
InChIKeyZYEVWPKPGYALNC-UHFFFAOYSA-N
XLogP4.11
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.11
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-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350840) is [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2cncc(-c3ccnc(C4OCCO4)c3)c2)c(Cl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is ZYEVWPKPGYALNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-22-12-17(24(31)29-7-4-20(30)5-8-29)1-2-21(22)19-11-18(14-27-15-19)16-3-6-28-23(13-16)25-32-9-10-33-25/h1-3,6,11-15,20,25,30H,4-5,7-10H2.
What are the key properties of [3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 465.94 g/mol, XLogP of 4.11, 4 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-(1,3-dioxolan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).