7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile

C31H29N7O2 — CID 25125544

IUPAC7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile
SMILESCOc1cccc(-c2nc3c(C#N)c(NCc4ccccc4)c4cc(N5CCN(C(C)=O)CC5)ccc4n3n2)c1
InChIInChI=1S/C31H29N7O2/c1-21(39)36-13-15-37(16-14-36)24-11-12-28-26(18-24)29(33-20-22-7-4-3-5-8-22)27(19-32)31-34-30(35-38(28)31)23-9-6-10-25(17-23)40-2/h3-12,17-18,33H,13-16,20H2,1-2H3
InChIKeyDPHZTONTRFCYDU-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.71
Rot. Bonds6

About 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile

7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile (PubChem CID 25125544) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile
PubChem CID25125544
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile
SMILESCOc1cccc(-c2nc3c(C#N)c(NCc4ccccc4)c4cc(N5CCN(C(C)=O)CC5)ccc4n3n2)c1
InChIInChI=1S/C31H29N7O2/c1-21(39)36-13-15-37(16-14-36)24-11-12-28-26(18-24)29(33-20-22-7-4-3-5-8-22)27(19-32)31-34-30(35-38(28)31)23-9-6-10-25(17-23)40-2/h3-12,17-18,33H,13-16,20H2,1-2H3
InChIKeyDPHZTONTRFCYDU-UHFFFAOYSA-N
XLogP4.71
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide
CID 22273729
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 174657242
N-benzyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 25354438
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
[2-(3-methoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4256561
[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 22523647
N-cyano-2-[[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]propanamide
CID 156637237
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
4-(3-methoxyphenyl)-6-(4-phenylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332367
1-[4-[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]piperazin-1-yl]ethanone
CID 164835750
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545
N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128330

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile (CID 25125544) is 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile is COc1cccc(-c2nc3c(C#N)c(NCc4ccccc4)c4cc(N5CCN(C(C)=O)CC5)ccc4n3n2)c1.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile?
The InChIKey is DPHZTONTRFCYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-21(39)36-13-15-37(16-14-36)24-11-12-28-26(18-24)29(33-20-22-7-4-3-5-8-22)27(19-32)31-34-30(35-38(28)31)23-9-6-10-25(17-23)40-2/h3-12,17-18,33H,13-16,20H2,1-2H3.
What are the key properties of 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile?
7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile has a molecular weight of 531.62 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile is sourced from PubChem (CID 25125544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).