7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride

C26H28ClN5O2 — CID 44528838

IUPAC7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc23)ccc1N1CCN(C)CC1.Cl
InChIInChI=1S/C26H27N5O2.ClH/c1-17-13-20(4-6-24(17)31-10-8-30(2)9-11-31)29-25-21-5-3-18(19-7-12-33-16-19)14-23(21)28-15-22(25)26(27)32;/h3-7,12-16H,8-11H2,1-2H3,(H2,27,32)(H,28,29);1H
InChIKeyBOJCALOFVKQQKV-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.82
Rot. Bonds5

About 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride

7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride (PubChem CID 44528838) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride
PubChem CID44528838
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc23)ccc1N1CCN(C)CC1.Cl
InChIInChI=1S/C26H27N5O2.ClH/c1-17-13-20(4-6-24(17)31-10-8-30(2)9-11-31)29-25-21-5-3-18(19-7-12-33-16-19)14-23(21)28-15-22(25)26(27)32;/h3-7,12-16H,8-11H2,1-2H3,(H2,27,32)(H,28,29);1H
InChIKeyBOJCALOFVKQQKV-UHFFFAOYSA-N
XLogP4.82
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride (CID 44528838) is 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride is Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc23)ccc1N1CCN(C)CC1.Cl.
What is the InChIKey of 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride?
The InChIKey is BOJCALOFVKQQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.ClH/c1-17-13-20(4-6-24(17)31-10-8-30(2)9-11-31)29-25-21-5-3-18(19-7-12-33-16-19)14-23(21)28-15-22(25)26(27)32;/h3-7,12-16H,8-11H2,1-2H3,(H2,27,32)(H,28,29);1H.
What are the key properties of 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride?
7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride has a molecular weight of 478.00 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-yl)-4-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44528838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).