N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide

C21H27N5O2 — CID 91469244

IUPACN-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide
SMILESCCCCC(C)(CC)n1cc(C(=O)Nc2ccn3cc(C(C)=O)cc3c2)nn1
InChIInChI=1S/C21H27N5O2/c1-5-7-9-21(4,6-2)26-14-19(23-24-26)20(28)22-17-8-10-25-13-16(15(3)27)11-18(25)12-17/h8,10-14H,5-7,9H2,1-4H3,(H,22,28)
InChIKeyBCAJOXKSLVYGSB-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.30
Rot. Bonds8

About N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide

N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide (PubChem CID 91469244) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide
PubChem CID91469244
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide
SMILESCCCCC(C)(CC)n1cc(C(=O)Nc2ccn3cc(C(C)=O)cc3c2)nn1
InChIInChI=1S/C21H27N5O2/c1-5-7-9-21(4,6-2)26-14-19(23-24-26)20(28)22-17-8-10-25-13-16(15(3)27)11-18(25)12-17/h8,10-14H,5-7,9H2,1-4H3,(H,22,28)
InChIKeyBCAJOXKSLVYGSB-UHFFFAOYSA-N
XLogP4.30
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
2-Amino-3-(4-fluorobenzoyl)indolizine-1-carboxamide
CID 5306648
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755097

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide?
The IUPAC name of N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide (CID 91469244) is N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide?
The canonical SMILES for N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide is CCCCC(C)(CC)n1cc(C(=O)Nc2ccn3cc(C(C)=O)cc3c2)nn1.
What is the InChIKey of N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide?
The InChIKey is BCAJOXKSLVYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-7-9-21(4,6-2)26-14-19(23-24-26)20(28)22-17-8-10-25-13-16(15(3)27)11-18(25)12-17/h8,10-14H,5-7,9H2,1-4H3,(H,22,28).
What are the key properties of N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide?
N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylindolizin-7-yl)-1-(3-methylheptan-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 91469244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).