5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine

C28H28ClN3 — CID 72631077

IUPAC5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine
SMILESCC1(C)CCN(CC=Cc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1
InChIInChI=1S/C28H28ClN3/c1-28(2)15-18-32(19-16-28)17-3-4-26-12-5-22(20-30-26)6-13-27-14-9-24(21-31-27)23-7-10-25(29)11-8-23/h3-5,7-12,14,20-21H,15-19H2,1-2H3
InChIKeyCNKGGFBOSNXXTG-UHFFFAOYSA-N
MW442.01 g/mol
LogP6.33
Rot. Bonds4

About 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine (PubChem CID 72631077) has the molecular formula C28H28ClN3 and a molecular weight of 442.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine
PubChem CID72631077
Molecular FormulaC28H28ClN3
Molecular Weight442.01 g/mol
Exact Mass441.20
IUPAC Name5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine
SMILESCC1(C)CCN(CC=Cc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1
InChIInChI=1S/C28H28ClN3/c1-28(2)15-18-32(19-16-28)17-3-4-26-12-5-22(20-30-26)6-13-27-14-9-24(21-31-27)23-7-10-25(29)11-8-23/h3-5,7-12,14,20-21H,15-19H2,1-2H3
InChIKeyCNKGGFBOSNXXTG-UHFFFAOYSA-N
XLogP6.33
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine (CID 72631077) is 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine is CC1(C)CCN(CC=Cc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine?
The InChIKey is CNKGGFBOSNXXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3/c1-28(2)15-18-32(19-16-28)17-3-4-26-12-5-22(20-30-26)6-13-27-14-9-24(21-31-27)23-7-10-25(29)11-8-23/h3-5,7-12,14,20-21H,15-19H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine has a molecular weight of 442.01 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[6-[3-(4,4-dimethylpiperidin-1-yl)prop-1-enyl]-3-pyridinyl]ethynyl]pyridine is sourced from PubChem (CID 72631077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).