1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione

C27H31N3O2 — CID 108731269

IUPAC1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1C
InChIInChI=1S/C27H31N3O2/c1-18-8-9-22(16-20(18)3)24(31)10-11-26(32)30-14-12-29(13-15-30)25-17-21(4)23-7-5-6-19(2)27(23)28-25/h5-9,16-17H,10-15H2,1-4H3
InChIKeyIAOYFTCURGHTFQ-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.78
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione

1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108731269) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID108731269
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1C
InChIInChI=1S/C27H31N3O2/c1-18-8-9-22(16-20(18)3)24(31)10-11-26(32)30-14-12-29(13-15-30)25-17-21(4)23-7-5-6-19(2)27(23)28-25/h5-9,16-17H,10-15H2,1-4H3
InChIKeyIAOYFTCURGHTFQ-UHFFFAOYSA-N
XLogP4.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
N-[6-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-6-oxohexyl]benzamide
CID 108731178
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
2-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166224
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741931
(3,4-difluorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731295
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione (CID 108731269) is 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is IAOYFTCURGHTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-18-8-9-22(16-20(18)3)24(31)10-11-26(32)30-14-12-29(13-15-30)25-17-21(4)23-7-5-6-19(2)27(23)28-25/h5-9,16-17H,10-15H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 429.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108731269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).