1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride

C25H30Cl2N4O2 — CID 53357353

IUPAC1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H28N4O2.2ClH/c1-15(2)10-22-20(12-26)25(17-6-4-16(3)5-7-17)19-11-18(8-9-21(19)28-22)29-14-23(30)27-13-24(29)31;;/h4-9,11,15H,10,12-14,26H2,1-3H3,(H,27,30);2*1H
InChIKeyPDSQZVILCMRWAO-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.17
Rot. Bonds5

About 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride

1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride (PubChem CID 53357353) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride
PubChem CID53357353
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H28N4O2.2ClH/c1-15(2)10-22-20(12-26)25(17-6-4-16(3)5-7-17)19-11-18(8-9-21(19)28-22)29-14-23(30)27-13-24(29)31;;/h4-9,11,15H,10,12-14,26H2,1-3H3,(H,27,30);2*1H
InChIKeyPDSQZVILCMRWAO-UHFFFAOYSA-N
XLogP4.17
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride with MolForge

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Related Compounds

2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
CID 44596230
1-Ethyl-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea
CID 49850570
1-[3-[2-[4-(2-Methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-propylurea
CID 49850571
Methyl (3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)carbamate
CID 49850672
N-methyl-N-(3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)acetamide
CID 49850768
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)acetamide
CID 49850872
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)propanamide
CID 49852001
2-Methyl-N-(3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)propanamide
CID 49852002
2,2-Dimethyl-N-(3-{2-[4-(2-methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)propanamide
CID 49852003
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-((2-quinolinylmethyl)amino)-
CID 454388
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(1,2,3,4-tetrahydroacridin-9-ylamino)acetamide
CID 10004239
N,N-bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]acetamide
CID 10324875

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride (CID 53357353) is 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CC(=O)NCC4=O)cc23)cc1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride?
The InChIKey is PDSQZVILCMRWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.2ClH/c1-15(2)10-22-20(12-26)25(17-6-4-16(3)5-7-17)19-11-18(8-9-21(19)28-22)29-14-23(30)27-13-24(29)31;;/h4-9,11,15H,10,12-14,26H2,1-3H3,(H,27,30);2*1H.
What are the key properties of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride?
1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride has a molecular weight of 489.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,5-dione;dihydrochloride is sourced from PubChem (CID 53357353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).