[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride

C26H34Cl2N4O2 — CID 68869451

IUPAC[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride
SMILESCCCN(C(=O)O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl
InChIInChI=1S/C26H32N4O2.2ClH/c1-3-13-30(26(31)32)22-7-4-6-21(19-22)12-14-28-15-17-29(18-16-28)25-9-5-8-24-23(25)11-10-20(2)27-24;;/h4-11,19H,3,12-18H2,1-2H3,(H,31,32);2*1H
InChIKeyYZWSXFMMEPVKHO-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.65
Rot. Bonds7

About [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride

[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride (PubChem CID 68869451) has the molecular formula C26H34Cl2N4O2 and a molecular weight of 505.49 g/mol. Its IUPAC name is [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride.

Molecular Properties

Compound Name[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride
PubChem CID68869451
Molecular FormulaC26H34Cl2N4O2
Molecular Weight505.49 g/mol
Exact Mass504.21
IUPAC Name[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride
SMILESCCCN(C(=O)O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl
InChIInChI=1S/C26H32N4O2.2ClH/c1-3-13-30(26(31)32)22-7-4-6-21(19-22)12-14-28-15-17-29(18-16-28)25-9-5-8-24-23(25)11-10-20(2)27-24;;/h4-11,19H,3,12-18H2,1-2H3,(H,31,32);2*1H
InChIKeyYZWSXFMMEPVKHO-UHFFFAOYSA-N
XLogP5.65
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride?
The IUPAC name of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride (CID 68869451) is [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride.
What is the SMILES notation for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride?
The canonical SMILES for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride is CCCN(C(=O)O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl.
What is the InChIKey of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride?
The InChIKey is YZWSXFMMEPVKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.2ClH/c1-3-13-30(26(31)32)22-7-4-6-21(19-22)12-14-28-15-17-29(18-16-28)25-9-5-8-24-23(25)11-10-20(2)27-24;;/h4-11,19H,3,12-18H2,1-2H3,(H,31,32);2*1H.
What are the key properties of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride?
[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride has a molecular weight of 505.49 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride is sourced from PubChem (CID 68869451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).