7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine

C23H25ClN2OS — CID 89171428

IUPAC7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
SMILESC#Cc1cnc2ccc(OC(SC)C(=C)NC(C)(C)C#CCCCCl)cc2c1
InChIInChI=1S/C23H25ClN2OS/c1-6-18-14-19-15-20(10-11-21(19)25-16-18)27-22(28-5)17(2)26-23(3,4)12-8-7-9-13-24/h1,10-11,14-16,22,26H,2,7,9,13H2,3-5H3
InChIKeyCYGKMNDMJVMQBH-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.19
Rot. Bonds8

About 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine

7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine (PubChem CID 89171428) has the molecular formula C23H25ClN2OS and a molecular weight of 412.99 g/mol. Its IUPAC name is 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine.

Molecular Properties

Compound Name7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
PubChem CID89171428
Molecular FormulaC23H25ClN2OS
Molecular Weight412.99 g/mol
Exact Mass412.14
IUPAC Name7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
SMILESC#Cc1cnc2ccc(OC(SC)C(=C)NC(C)(C)C#CCCCCl)cc2c1
InChIInChI=1S/C23H25ClN2OS/c1-6-18-14-19-15-20(10-11-21(19)25-16-18)27-22(28-5)17(2)26-23(3,4)12-8-7-9-13-24/h1,10-11,14-16,22,26H,2,7,9,13H2,3-5H3
InChIKeyCYGKMNDMJVMQBH-UHFFFAOYSA-N
XLogP5.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine?
The IUPAC name of 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine (CID 89171428) is 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine.
What is the SMILES notation for 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine?
The canonical SMILES for 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine is C#Cc1cnc2ccc(OC(SC)C(=C)NC(C)(C)C#CCCCCl)cc2c1.
What is the InChIKey of 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine?
The InChIKey is CYGKMNDMJVMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2OS/c1-6-18-14-19-15-20(10-11-21(19)25-16-18)27-22(28-5)17(2)26-23(3,4)12-8-7-9-13-24/h1,10-11,14-16,22,26H,2,7,9,13H2,3-5H3.
What are the key properties of 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine?
7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine has a molecular weight of 412.99 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine is sourced from PubChem (CID 89171428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).