1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one

C31H35N3O2 — CID 67715880

IUPAC1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)c1ccccc1C(=O)C1CC(=O)N(Cc2ccccc2)c2ccc(N3CCNCC3)cc21
InChIInChI=1S/C31H35N3O2/c1-31(2,3)27-12-8-7-11-24(27)30(36)26-20-29(35)34(21-22-9-5-4-6-10-22)28-14-13-23(19-25(26)28)33-17-15-32-16-18-33/h4-14,19,26,32H,15-18,20-21H2,1-3H3
InChIKeyRQLFXDJRWBJYNJ-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.30
Rot. Bonds5

About 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one

1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one (PubChem CID 67715880) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
PubChem CID67715880
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)c1ccccc1C(=O)C1CC(=O)N(Cc2ccccc2)c2ccc(N3CCNCC3)cc21
InChIInChI=1S/C31H35N3O2/c1-31(2,3)27-12-8-7-11-24(27)30(36)26-20-29(35)34(21-22-9-5-4-6-10-22)28-14-13-23(19-25(26)28)33-17-15-32-16-18-33/h4-14,19,26,32H,15-18,20-21H2,1-3H3
InChIKeyRQLFXDJRWBJYNJ-UHFFFAOYSA-N
XLogP5.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one (CID 67715880) is 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one is CC(C)(C)c1ccccc1C(=O)C1CC(=O)N(Cc2ccccc2)c2ccc(N3CCNCC3)cc21.
What is the InChIKey of 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one?
The InChIKey is RQLFXDJRWBJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-31(2,3)27-12-8-7-11-24(27)30(36)26-20-29(35)34(21-22-9-5-4-6-10-22)28-14-13-23(19-25(26)28)33-17-15-32-16-18-33/h4-14,19,26,32H,15-18,20-21H2,1-3H3.
What are the key properties of 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one?
1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one has a molecular weight of 481.64 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-tert-butylbenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 67715880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).