3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one

C25H30N4O5 — CID 46950067

IUPAC3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CNc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2c(OC)c1OC
InChIInChI=1S/C25H30N4O5/c1-16(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-15-17-13-20-21(27-25(17)31)14-22(32-2)24(34-4)23(20)33-3/h5-8,13-14,26H,9-12,15H2,1-4H3,(H,27,31)
InChIKeyMCBFYVKZNUFBSF-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.83
Rot. Bonds7

About 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one

3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one (PubChem CID 46950067) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
PubChem CID46950067
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(CNc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2c(OC)c1OC
InChIInChI=1S/C25H30N4O5/c1-16(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-15-17-13-20-21(27-25(17)31)14-22(32-2)24(34-4)23(20)33-3/h5-8,13-14,26H,9-12,15H2,1-4H3,(H,27,31)
InChIKeyMCBFYVKZNUFBSF-UHFFFAOYSA-N
XLogP2.83
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

5-bromo-6-methoxy-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950179
3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 95855654
3-[(4-ethylpiperazin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
CID 56716223
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
1-[4-[4-[(3-bromophenyl)methylamino]phenyl]piperazin-1-yl]ethanone
CID 4736689
3-(anilinomethyl)-6,7-dimethoxy-1H-quinolin-2-one
CID 75527524
5,8-dimethyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950102
N-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109022061
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950100
[4-(benzylamino)-2-methoxyphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 68579259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one (CID 46950067) is 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one is COc1cc2[nH]c(=O)c(CNc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2c(OC)c1OC.
What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
The InChIKey is MCBFYVKZNUFBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16(30)28-9-11-29(12-10-28)19-7-5-18(6-8-19)26-15-17-13-20-21(27-25(17)31)14-22(32-2)24(34-4)23(20)33-3/h5-8,13-14,26H,9-12,15H2,1-4H3,(H,27,31).
What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one?
3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one has a molecular weight of 466.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazin-1-yl)anilino]methyl]-5,6,7-trimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 46950067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).