7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile

C29H34N6O3 — CID 162753985

IUPAC7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESCCN1CCN(c2cc(OC)cc3c2cc(C)c(=O)n3C)c2cc(C#N)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C29H34N6O3/c1-6-32-11-12-35(26-16-22(38-5)15-25-23(26)13-19(2)29(37)31(25)4)28-14-21(18-30)24(17-27(28)32)34-9-7-33(8-10-34)20(3)36/h13-17H,6-12H2,1-5H3
InChIKeyDNCVDFHCXSBDLG-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.37
Rot. Bonds4

About 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile

7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile (PubChem CID 162753985) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile
PubChem CID162753985
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile
SMILESCCN1CCN(c2cc(OC)cc3c2cc(C)c(=O)n3C)c2cc(C#N)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C29H34N6O3/c1-6-32-11-12-35(26-16-22(38-5)15-25-23(26)13-19(2)29(37)31(25)4)28-14-21(18-30)24(17-27(28)32)34-9-7-33(8-10-34)20(3)36/h13-17H,6-12H2,1-5H3
InChIKeyDNCVDFHCXSBDLG-UHFFFAOYSA-N
XLogP3.37
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-4-methyl-2,3-dihydroquinoxalin-6-yl]piperidine-4-carboxylic acid
CID 162753953
7-cyano-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-N,4-dimethyl-2,3-dihydroquinoxaline-6-carboxamide
CID 162753983
4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-7-phenyl-2,3-dihydroquinoxaline-6-carbonitrile
CID 170288703
4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-7-(1H-pyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 177223817
4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-7-(2-oxo-1H-pyrimidin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 162753730
7-(1-iodo-3,6-dihydro-2H-pyridin-4-yl)-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxaline-6-carbonitrile
CID 167009109
4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 176949277
N-[[4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-1-methyl-2,3-dihydroquinoxalin-6-yl]sulfonyl]acetamide
CID 162753865
4-[1,3-dimethyl-2-oxo-7-(2-piperidin-4-ylethoxy)quinolin-5-yl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 176986611
4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799197
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile (CID 162753985) is 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile is CCN1CCN(c2cc(OC)cc3c2cc(C)c(=O)n3C)c2cc(C#N)c(N3CCN(C(C)=O)CC3)cc21.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
The InChIKey is DNCVDFHCXSBDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-6-32-11-12-35(26-16-22(38-5)15-25-23(26)13-19(2)29(37)31(25)4)28-14-21(18-30)24(17-27(28)32)34-9-7-33(8-10-34)20(3)36/h13-17H,6-12H2,1-5H3.
What are the key properties of 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile?
7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile has a molecular weight of 514.63 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-1-ethyl-4-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-2,3-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 162753985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).