7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane

C26H29ClN4O — CID 144686694

IUPAC7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane
SMILESCC.Clc1cc(C2CCNCC2)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12
InChIInChI=1S/C24H23ClN4O.C2H6/c25-20-14-21(17-10-12-26-13-11-17)27-24-22(20)28-23(29-24)18-8-6-16(7-9-18)15-30-19-4-2-1-3-5-19;1-2/h1-9,14,17,26H,10-13,15H2,(H,27,28,29);1-2H3
InChIKeyWOECTNPYXBAKAO-UHFFFAOYSA-N
MW449.00 g/mol
LogP6.35
Rot. Bonds5

About 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane

7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane (PubChem CID 144686694) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane.

Molecular Properties

Compound Name7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane
PubChem CID144686694
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane
SMILESCC.Clc1cc(C2CCNCC2)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12
InChIInChI=1S/C24H23ClN4O.C2H6/c25-20-14-21(17-10-12-26-13-11-17)27-24-22(20)28-23(29-24)18-8-6-16(7-9-18)15-30-19-4-2-1-3-5-19;1-2/h1-9,14,17,26H,10-13,15H2,(H,27,28,29);1-2H3
InChIKeyWOECTNPYXBAKAO-UHFFFAOYSA-N
XLogP6.35
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane?
The IUPAC name of 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane (CID 144686694) is 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane.
What is the SMILES notation for 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane?
The canonical SMILES for 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane is CC.Clc1cc(C2CCNCC2)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.
What is the InChIKey of 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane?
The InChIKey is WOECTNPYXBAKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O.C2H6/c25-20-14-21(17-10-12-26-13-11-17)27-24-22(20)28-23(29-24)18-8-6-16(7-9-18)15-30-19-4-2-1-3-5-19;1-2/h1-9,14,17,26H,10-13,15H2,(H,27,28,29);1-2H3.
What are the key properties of 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane?
7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane has a molecular weight of 449.00 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-(phenoxymethyl)phenyl]-5-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;ethane is sourced from PubChem (CID 144686694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).