6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C25H26N4O4S — CID 649597

IUPAC6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1
InChIInChI=1S/C25H26N4O4S/c1-31-20-6-4-19(5-7-20)28-8-10-29(11-9-28)24(30)16-34-25-18(15-26)12-17-13-22(32-2)23(33-3)14-21(17)27-25/h4-7,12-14H,8-11,16H2,1-3H3
InChIKeyWOJRATVIFYWXPQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.57
Rot. Bonds7

About 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile

6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 649597) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID649597
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1
InChIInChI=1S/C25H26N4O4S/c1-31-20-6-4-19(5-7-20)28-8-10-29(11-9-28)24(30)16-34-25-18(15-26)12-17-13-22(32-2)23(33-3)14-21(17)27-25/h4-7,12-14H,8-11,16H2,1-3H3
InChIKeyWOJRATVIFYWXPQ-UHFFFAOYSA-N
XLogP3.57
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 649597) is 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile is COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is WOJRATVIFYWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-31-20-6-4-19(5-7-20)28-8-10-29(11-9-28)24(30)16-34-25-18(15-26)12-17-13-22(32-2)23(33-3)14-21(17)27-25/h4-7,12-14H,8-11,16H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 478.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 649597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).