2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide

C18H21N5O — CID 72916863

IUPAC2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)c(C)c(C(=O)NCCCn3ccnn3)c2c1
InChIInChI=1S/C18H21N5O/c1-12-5-6-16-15(11-12)17(13(2)14(3)21-16)18(24)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,24)
InChIKeyXADGVFLSPLPPGP-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.57
Rot. Bonds5

About 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide

2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide (PubChem CID 72916863) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide
PubChem CID72916863
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)c(C)c(C(=O)NCCCn3ccnn3)c2c1
InChIInChI=1S/C18H21N5O/c1-12-5-6-16-15(11-12)17(13(2)14(3)21-16)18(24)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,24)
InChIKeyXADGVFLSPLPPGP-UHFFFAOYSA-N
XLogP2.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3S)-3-carbamoylpiperidin-1-yl]ethyl]-2,3,6-trimethylquinoline-4-carboxamide
CID 97277175
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
2,3,6-trimethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]quinoline-4-carboxamide
CID 72896656
2,3,6-trimethylquinoline-4-carbonyl chloride
CID 146553345
2-methyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 50981357
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
CID 70776674
2,6-dimethoxy-N-[3-(triazol-1-yl)propyl]pyridine-3-carboxamide
CID 91768013
N-[(3R)-1-acetylpiperidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
CID 97274873
4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024
3-amino-2-methyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 113412348

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide (CID 72916863) is 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide is Cc1ccc2nc(C)c(C)c(C(=O)NCCCn3ccnn3)c2c1.
What is the InChIKey of 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide?
The InChIKey is XADGVFLSPLPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-5-6-16-15(11-12)17(13(2)14(3)21-16)18(24)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,24).
What are the key properties of 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide?
2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 72916863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).