2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine

C31H39ClN4 — CID 145292235

IUPAC2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(C(C)CNC)cc4)nc3c2)CC1
InChIInChI=1S/C31H39ClN4/c1-6-7-8-23(3)35-15-17-36(18-16-35)24(4)27-13-14-28-29(32)20-30(34-31(28)19-27)26-11-9-25(10-12-26)22(2)21-33-5/h9-14,19-20,22,33H,3-4,6-8,15-18,21H2,1-2,5H3
InChIKeyMTTGQBCHZKEOLG-UHFFFAOYSA-N
MW503.13 g/mol
LogP7.17
Rot. Bonds10

About 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine

2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine (PubChem CID 145292235) has the molecular formula C31H39ClN4 and a molecular weight of 503.13 g/mol. Its IUPAC name is 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine
PubChem CID145292235
Molecular FormulaC31H39ClN4
Molecular Weight503.13 g/mol
Exact Mass502.29
IUPAC Name2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(C(C)CNC)cc4)nc3c2)CC1
InChIInChI=1S/C31H39ClN4/c1-6-7-8-23(3)35-15-17-36(18-16-35)24(4)27-13-14-28-29(32)20-30(34-31(28)19-27)26-11-9-25(10-12-26)22(2)21-33-5/h9-14,19-20,22,33H,3-4,6-8,15-18,21H2,1-2,5H3
InChIKeyMTTGQBCHZKEOLG-UHFFFAOYSA-N
XLogP7.17
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine (CID 145292235) is 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine is C=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)cc(-c4ccc(C(C)CNC)cc4)nc3c2)CC1.
What is the InChIKey of 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine?
The InChIKey is MTTGQBCHZKEOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4/c1-6-7-8-23(3)35-15-17-36(18-16-35)24(4)27-13-14-28-29(32)20-30(34-31(28)19-27)26-11-9-25(10-12-26)22(2)21-33-5/h9-14,19-20,22,33H,3-4,6-8,15-18,21H2,1-2,5H3.
What are the key properties of 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine?
2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine has a molecular weight of 503.13 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]quinolin-2-yl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 145292235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).