[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine

C24H18ClN3 — CID 69064008

IUPAC[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine
SMILESCc1cc(CN)nc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc12
InChIInChI=1S/C24H18ClN3/c1-16-12-22(14-26)28-24-11-3-17(13-23(16)24)2-9-21-10-6-19(15-27-21)18-4-7-20(25)8-5-18/h3-8,10-13,15H,14,26H2,1H3
InChIKeyVDKVBJQEDSYEAB-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.12
Rot. Bonds2

About [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine

[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine (PubChem CID 69064008) has the molecular formula C24H18ClN3 and a molecular weight of 383.88 g/mol. Its IUPAC name is [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine.

Molecular Properties

Compound Name[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine
PubChem CID69064008
Molecular FormulaC24H18ClN3
Molecular Weight383.88 g/mol
Exact Mass383.12
IUPAC Name[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine
SMILESCc1cc(CN)nc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc12
InChIInChI=1S/C24H18ClN3/c1-16-12-22(14-26)28-24-11-3-17(13-23(16)24)2-9-21-10-6-19(15-27-21)18-4-7-20(25)8-5-18/h3-8,10-13,15H,14,26H2,1H3
InChIKeyVDKVBJQEDSYEAB-UHFFFAOYSA-N
XLogP5.12
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
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 [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine?
The IUPAC name of [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine (CID 69064008) is [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine.
What is the SMILES notation for [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine?
The canonical SMILES for [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine is Cc1cc(CN)nc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc12.
What is the InChIKey of [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine?
The InChIKey is VDKVBJQEDSYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3/c1-16-12-22(14-26)28-24-11-3-17(13-23(16)24)2-9-21-10-6-19(15-27-21)18-4-7-20(25)8-5-18/h3-8,10-13,15H,14,26H2,1H3.
What are the key properties of [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine?
[6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine has a molecular weight of 383.88 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-4-methylquinolin-2-yl]methanamine is sourced from PubChem (CID 69064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).