1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

C33H44ClN5O — CID 142758522

IUPAC1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(C(=O)NC5CCCC5)C5CCCC5)c4)CC3)cccc2n1.Cl
InChIInChI=1S/C33H43N5O.ClH/c1-25-16-17-30-31(34-25)14-7-15-32(30)37-22-20-36(21-23-37)19-18-26-8-6-13-29(24-26)38(28-11-4-5-12-28)33(39)35-27-9-2-3-10-27;/h6-8,13-17,24,27-28H,2-5,9-12,18-23H2,1H3,(H,35,39);1H
InChIKeySNNCCRACEYBBJC-UHFFFAOYSA-N
MW562.20 g/mol
LogP6.73
Rot. Bonds7

About 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride

1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (PubChem CID 142758522) has the molecular formula C33H44ClN5O and a molecular weight of 562.20 g/mol. Its IUPAC name is 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
PubChem CID142758522
Molecular FormulaC33H44ClN5O
Molecular Weight562.20 g/mol
Exact Mass561.32
IUPAC Name1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(C(=O)NC5CCCC5)C5CCCC5)c4)CC3)cccc2n1.Cl
InChIInChI=1S/C33H43N5O.ClH/c1-25-16-17-30-31(34-25)14-7-15-32(30)37-22-20-36(21-23-37)19-18-26-8-6-13-29(24-26)38(28-11-4-5-12-28)33(39)35-27-9-2-3-10-27;/h6-8,13-17,24,27-28H,2-5,9-12,18-23H2,1H3,(H,35,39);1H
InChIKeySNNCCRACEYBBJC-UHFFFAOYSA-N
XLogP6.73
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?
The IUPAC name of 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride (CID 142758522) is 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is Cc1ccc2c(N3CCN(CCc4cccc(N(C(=O)NC5CCCC5)C5CCCC5)c4)CC3)cccc2n1.Cl.
What is the InChIKey of 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?
The InChIKey is SNNCCRACEYBBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O.ClH/c1-25-16-17-30-31(34-25)14-7-15-32(30)37-22-20-36(21-23-37)19-18-26-8-6-13-29(24-26)38(28-11-4-5-12-28)33(39)35-27-9-2-3-10-27;/h6-8,13-17,24,27-28H,2-5,9-12,18-23H2,1H3,(H,35,39);1H.
What are the key properties of 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride?
1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride has a molecular weight of 562.20 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 142758522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).