1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone

C24H25ClN4O4 — CID 123216616

IUPAC1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(N4CCN(C(=O)CN)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C24H25ClN4O4/c1-14(30)18-13-27-20-4-3-15(16-10-19(25)24(32)21(11-16)33-2)9-17(20)23(18)29-7-5-28(6-8-29)22(31)12-26/h3-4,9-11,13,32H,5-8,12,26H2,1-2H3
InChIKeySPTMVBIGVYEHQQ-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone

1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone (PubChem CID 123216616) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone
PubChem CID123216616
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(N4CCN(C(=O)CN)CC4)c3c2)cc(Cl)c1O
InChIInChI=1S/C24H25ClN4O4/c1-14(30)18-13-27-20-4-3-15(16-10-19(25)24(32)21(11-16)33-2)9-17(20)23(18)29-7-5-28(6-8-29)22(31)12-26/h3-4,9-11,13,32H,5-8,12,26H2,1-2H3
InChIKeySPTMVBIGVYEHQQ-UHFFFAOYSA-N
XLogP3.08
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone?
The IUPAC name of 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone (CID 123216616) is 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone.
What is the SMILES notation for 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone?
The canonical SMILES for 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone is COc1cc(-c2ccc3ncc(C(C)=O)c(N4CCN(C(=O)CN)CC4)c3c2)cc(Cl)c1O.
What is the InChIKey of 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone?
The InChIKey is SPTMVBIGVYEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-14(30)18-13-27-20-4-3-15(16-10-19(25)24(32)21(11-16)33-2)9-17(20)23(18)29-7-5-28(6-8-29)22(31)12-26/h3-4,9-11,13,32H,5-8,12,26H2,1-2H3.
What are the key properties of 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone?
1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone has a molecular weight of 468.94 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone is sourced from PubChem (CID 123216616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).