N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide

C21H21N5O2 — CID 53382962

IUPACN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)nc1
InChIInChI=1S/C21H21N5O2/c1-13-8-14(2)17-10-15(11-22)20(26-19(17)9-13)23-6-7-24-21(27)18-5-4-16(28-3)12-25-18/h4-5,8-10,12H,6-7H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyDUGHXWXYQIZOED-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.97
Rot. Bonds6

About N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide

N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide (PubChem CID 53382962) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide
PubChem CID53382962
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)nc1
InChIInChI=1S/C21H21N5O2/c1-13-8-14(2)17-10-15(11-22)20(26-19(17)9-13)23-6-7-24-21(27)18-5-4-16(28-3)12-25-18/h4-5,8-10,12H,6-7H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyDUGHXWXYQIZOED-UHFFFAOYSA-N
XLogP2.97
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide (CID 53382962) is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)nc1.
What is the InChIKey of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is DUGHXWXYQIZOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-8-14(2)17-10-15(11-22)20(26-19(17)9-13)23-6-7-24-21(27)18-5-4-16(28-3)12-25-18/h4-5,8-10,12H,6-7H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide?
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 53382962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).