7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile

C31H35N5O5 — CID 5330444

IUPAC7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C31H35N5O5/c1-35-6-8-36(9-7-35)10-11-41-27-15-21-13-25-24(12-20(21)14-26(27)37-2)30(22(18-32)19-33-25)34-23-16-28(38-3)31(40-5)29(17-23)39-4/h12-17,19H,6-11H2,1-5H3,(H,33,34)
InChIKeyGPGNRRFWAXPCTG-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.66
Rot. Bonds10

About 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile

7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile (PubChem CID 5330444) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile
PubChem CID5330444
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C31H35N5O5/c1-35-6-8-36(9-7-35)10-11-41-27-15-21-13-25-24(12-20(21)14-26(27)37-2)30(22(18-32)19-33-25)34-23-16-28(38-3)31(40-5)29(17-23)39-4/h12-17,19H,6-11H2,1-5H3,(H,33,34)
InChIKeyGPGNRRFWAXPCTG-UHFFFAOYSA-N
XLogP4.66
TPSA101.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile (CID 5330444) is 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile is COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1.
What is the InChIKey of 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile?
The InChIKey is GPGNRRFWAXPCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-35-6-8-36(9-7-35)10-11-41-27-15-21-13-25-24(12-20(21)14-26(27)37-2)30(22(18-32)19-33-25)34-23-16-28(38-3)31(40-5)29(17-23)39-4/h12-17,19H,6-11H2,1-5H3,(H,33,34).
What are the key properties of 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile?
7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile has a molecular weight of 557.65 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-(3,4,5-trimethoxyanilino)benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).