N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide

C22H28N6O — CID 119619674

IUPACN-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCNC2CCCCCC2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C22H28N6O/c1-16-21(22(29)25-14-13-23-18-8-4-2-3-5-9-18)26-27-28(16)19-10-11-20-17(15-19)7-6-12-24-20/h6-7,10-12,15,18,23H,2-5,8-9,13-14H2,1H3,(H,25,29)
InChIKeyJMWXTZBONOOYLE-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.17
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide

N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide (PubChem CID 119619674) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
PubChem CID119619674
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCNC2CCCCCC2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C22H28N6O/c1-16-21(22(29)25-14-13-23-18-8-4-2-3-5-9-18)26-27-28(16)19-10-11-20-17(15-19)7-6-12-24-20/h6-7,10-12,15,18,23H,2-5,8-9,13-14H2,1H3,(H,25,29)
InChIKeyJMWXTZBONOOYLE-UHFFFAOYSA-N
XLogP3.17
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.17
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-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide (CID 119619674) is N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide is Cc1c(C(=O)NCCNC2CCCCCC2)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide?
The InChIKey is JMWXTZBONOOYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-16-21(22(29)25-14-13-23-18-8-4-2-3-5-9-18)26-27-28(16)19-10-11-20-17(15-19)7-6-12-24-20/h6-7,10-12,15,18,23H,2-5,8-9,13-14H2,1H3,(H,25,29).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide?
N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide is sourced from PubChem (CID 119619674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).