2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride

C37H44ClN7O4 — CID 53322051

IUPAC2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)n2)c2ncccc2c1.Cl
InChIInChI=1S/C37H43N7O4.ClH/c1-24(42-32-22-28(47-3)20-26-12-8-16-38-34(26)32)10-6-18-40-36(45)30-14-5-15-31(44-30)37(46)41-19-7-11-25(2)43-33-23-29(48-4)21-27-13-9-17-39-35(27)33;/h5,8-9,12-17,20-25,42-43H,6-7,10-11,18-19H2,1-4H3,(H,40,45)(H,41,46);1H
InChIKeyFCFKXTNGVIINLQ-UHFFFAOYSA-N
MW686.26 g/mol
LogP6.64
Rot. Bonds16

About 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride

2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride (PubChem CID 53322051) has the molecular formula C37H44ClN7O4 and a molecular weight of 686.26 g/mol. Its IUPAC name is 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
PubChem CID53322051
Molecular FormulaC37H44ClN7O4
Molecular Weight686.26 g/mol
Exact Mass685.31
IUPAC Name2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)n2)c2ncccc2c1.Cl
InChIInChI=1S/C37H43N7O4.ClH/c1-24(42-32-22-28(47-3)20-26-12-8-16-38-34(26)32)10-6-18-40-36(45)30-14-5-15-31(44-30)37(46)41-19-7-11-25(2)43-33-23-29(48-4)21-27-13-9-17-39-35(27)33;/h5,8-9,12-17,20-25,42-43H,6-7,10-11,18-19H2,1-4H3,(H,40,45)(H,41,46);1H
InChIKeyFCFKXTNGVIINLQ-UHFFFAOYSA-N
XLogP6.64
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.26
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The IUPAC name of 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride (CID 53322051) is 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride.
What is the SMILES notation for 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The canonical SMILES for 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride is COc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)n2)c2ncccc2c1.Cl.
What is the InChIKey of 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The InChIKey is FCFKXTNGVIINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O4.ClH/c1-24(42-32-22-28(47-3)20-26-12-8-16-38-34(26)32)10-6-18-40-36(45)30-14-5-15-31(44-30)37(46)41-19-7-11-25(2)43-33-23-29(48-4)21-27-13-9-17-39-35(27)33;/h5,8-9,12-17,20-25,42-43H,6-7,10-11,18-19H2,1-4H3,(H,40,45)(H,41,46);1H.
What are the key properties of 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride has a molecular weight of 686.26 g/mol, XLogP of 6.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride is sourced from PubChem (CID 53322051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).