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

C45H60ClN7O4 — CID 53320752

IUPAC2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4ccc(C(C)(C)C)nc34)n2)c2nc(C(C)(C)C)ccc2c1.Cl
InChIInChI=1S/C45H59N7O4.ClH/c1-28(48-36-26-32(55-9)24-30-18-20-38(44(3,4)5)51-40(30)36)14-12-22-46-42(53)34-16-11-17-35(50-34)43(54)47-23-13-15-29(2)49-37-27-33(56-10)25-31-19-21-39(45(6,7)8)52-41(31)37;/h11,16-21,24-29,48-49H,12-15,22-23H2,1-10H3,(H,46,53)(H,47,54);1H
InChIKeyJCFIVZMBDPYHGY-UHFFFAOYSA-N
MW798.47 g/mol
LogP9.23
Rot. Bonds16

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

2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride (PubChem CID 53320752) has the molecular formula C45H60ClN7O4 and a molecular weight of 798.47 g/mol. Its IUPAC name is 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
PubChem CID53320752
Molecular FormulaC45H60ClN7O4
Molecular Weight798.47 g/mol
Exact Mass797.44
IUPAC Name2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4ccc(C(C)(C)C)nc34)n2)c2nc(C(C)(C)C)ccc2c1.Cl
InChIInChI=1S/C45H59N7O4.ClH/c1-28(48-36-26-32(55-9)24-30-18-20-38(44(3,4)5)51-40(30)36)14-12-22-46-42(53)34-16-11-17-35(50-34)43(54)47-23-13-15-29(2)49-37-27-33(56-10)25-31-19-21-39(45(6,7)8)52-41(31)37;/h11,16-21,24-29,48-49H,12-15,22-23H2,1-10H3,(H,46,53)(H,47,54);1H
InChIKeyJCFIVZMBDPYHGY-UHFFFAOYSA-N
XLogP9.23
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.47
LogP ≤ 59.23
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-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The IUPAC name of 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride (CID 53320752) is 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride.
What is the SMILES notation for 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The canonical SMILES for 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride is COc1cc(NC(C)CCCNC(=O)c2cccc(C(=O)NCCCC(C)Nc3cc(OC)cc4ccc(C(C)(C)C)nc34)n2)c2nc(C(C)(C)C)ccc2c1.Cl.
What is the InChIKey of 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
The InChIKey is JCFIVZMBDPYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O4.ClH/c1-28(48-36-26-32(55-9)24-30-18-20-38(44(3,4)5)51-40(30)36)14-12-22-46-42(53)34-16-11-17-35(50-34)43(54)47-23-13-15-29(2)49-37-27-33(56-10)25-31-19-21-39(45(6,7)8)52-41(31)37;/h11,16-21,24-29,48-49H,12-15,22-23H2,1-10H3,(H,46,53)(H,47,54);1H.
What are the key properties of 2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride?
2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride has a molecular weight of 798.47 g/mol, XLogP of 9.23, 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-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride is sourced from PubChem (CID 53320752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).