N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide

C26H33N4O+ — CID 7434776

IUPACN-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
SMILESCc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)[nH+]c2c1C
InChIInChI=1S/C26H32N4O/c1-16-4-5-21-11-22(15-27)24(30-23(21)17(16)2)28-6-3-7-29-25(31)26-12-18-8-19(13-26)10-20(9-18)14-26/h4-5,11,18-20H,3,6-10,12-14H2,1-2H3,(H,28,30)(H,29,31)/p+1
InChIKeyXDJJVYWPRZSLBZ-UHFFFAOYSA-O
MW417.58 g/mol
LogP4.28
Rot. Bonds6

About N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide

N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide (PubChem CID 7434776) has the molecular formula C26H33N4O+ and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
PubChem CID7434776
Molecular FormulaC26H33N4O+
Molecular Weight417.58 g/mol
Exact Mass417.26
IUPAC NameN-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
SMILESCc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)[nH+]c2c1C
InChIInChI=1S/C26H32N4O/c1-16-4-5-21-11-22(15-27)24(30-23(21)17(16)2)28-6-3-7-29-25(31)26-12-18-8-19(13-26)10-20(9-18)14-26/h4-5,11,18-20H,3,6-10,12-14H2,1-2H3,(H,28,30)(H,29,31)/p+1
InChIKeyXDJJVYWPRZSLBZ-UHFFFAOYSA-O
XLogP4.28
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide (CID 7434776) is N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide is Cc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)[nH+]c2c1C.
What is the InChIKey of N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide?
The InChIKey is XDJJVYWPRZSLBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O/c1-16-4-5-21-11-22(15-27)24(30-23(21)17(16)2)28-6-3-7-29-25(31)26-12-18-8-19(13-26)10-20(9-18)14-26/h4-5,11,18-20H,3,6-10,12-14H2,1-2H3,(H,28,30)(H,29,31)/p+1.
What are the key properties of N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide?
N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 7434776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).