3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione

C34H40N6O4 — CID 73347873

IUPAC3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1cc(NC(C)CCCNc2c(NCCCC(C)Nc3cc(OC)cc4cccnc34)c(=O)c2=O)c2ncccc2c1
InChIInChI=1S/C34H40N6O4/c1-21(39-27-19-25(43-3)17-23-11-7-15-35-29(23)27)9-5-13-37-31-32(34(42)33(31)41)38-14-6-10-22(2)40-28-20-26(44-4)18-24-12-8-16-36-30(24)28/h7-8,11-12,15-22,37-40H,5-6,9-10,13-14H2,1-4H3
InChIKeyCZTNTFSNEZIJHE-UHFFFAOYSA-N
MW596.73 g/mol
LogP5.78
Rot. Bonds16

About 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione

3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione (PubChem CID 73347873) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione
PubChem CID73347873
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1cc(NC(C)CCCNc2c(NCCCC(C)Nc3cc(OC)cc4cccnc34)c(=O)c2=O)c2ncccc2c1
InChIInChI=1S/C34H40N6O4/c1-21(39-27-19-25(43-3)17-23-11-7-15-35-29(23)27)9-5-13-37-31-32(34(42)33(31)41)38-14-6-10-22(2)40-28-20-26(44-4)18-24-12-8-16-36-30(24)28/h7-8,11-12,15-22,37-40H,5-6,9-10,13-14H2,1-4H3
InChIKeyCZTNTFSNEZIJHE-UHFFFAOYSA-N
XLogP5.78
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione (CID 73347873) is 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione is COc1cc(NC(C)CCCNc2c(NCCCC(C)Nc3cc(OC)cc4cccnc34)c(=O)c2=O)c2ncccc2c1.
What is the InChIKey of 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is CZTNTFSNEZIJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-21(39-27-19-25(43-3)17-23-11-7-15-35-29(23)27)9-5-13-37-31-32(34(42)33(31)41)38-14-6-10-22(2)40-28-20-26(44-4)18-24-12-8-16-36-30(24)28/h7-8,11-12,15-22,37-40H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione?
3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 596.73 g/mol, XLogP of 5.78, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 73347873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).