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

C25H28N4O2 — CID 56676772

IUPAC1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CCNC(=O)C4=O)cc23)cc1
InChIInChI=1S/C25H28N4O2/c1-15(2)12-22-20(14-26)23(17-6-4-16(3)5-7-17)19-13-18(8-9-21(19)28-22)29-11-10-27-24(30)25(29)31/h4-9,13,15H,10-12,14,26H2,1-3H3,(H,27,30)
InChIKeyCCIAFQKJPWORGF-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.33
Rot. Bonds5

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

1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione (PubChem CID 56676772) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione
PubChem CID56676772
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CCNC(=O)C4=O)cc23)cc1
InChIInChI=1S/C25H28N4O2/c1-15(2)12-22-20(14-26)23(17-6-4-16(3)5-7-17)19-13-18(8-9-21(19)28-22)29-11-10-27-24(30)25(29)31/h4-9,13,15H,10-12,14,26H2,1-3H3,(H,27,30)
InChIKeyCCIAFQKJPWORGF-UHFFFAOYSA-N
XLogP3.33
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

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Related Compounds

Gsk163090
CID 11292933
JP1302
CID 540335
Acetanilide, 4'-(9-acridinylamino)-
CID 47508
2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
CID 44596230
N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]ethane-1,2-diamine
CID 10000434
9-Acridinamine, N-(4-(4-ethyl-1-piperazinyl)phenyl)-
CID 3072540
2-methyl-N-(2-(piperidin-1-yl)ethyl)benzo[h]quinolin-4-amine
CID 709466
N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carboxamide
CID 11515763
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 9872857
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione?
The IUPAC name of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione (CID 56676772) is 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione?
The canonical SMILES for 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CCNC(=O)C4=O)cc23)cc1.
What is the InChIKey of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione?
The InChIKey is CCIAFQKJPWORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15(2)12-22-20(14-26)23(17-6-4-16(3)5-7-17)19-13-18(8-9-21(19)28-22)29-11-10-27-24(30)25(29)31/h4-9,13,15H,10-12,14,26H2,1-3H3,(H,27,30).
What are the key properties of 1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione?
1-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]piperazine-2,3-dione has a molecular weight of 416.53 g/mol, XLogP of 3.33, 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-2,3-dione is sourced from PubChem (CID 56676772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).