N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C17H22N6O3 — CID 56883997

IUPACN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NC1CC(=O)N(C2CCCCCC2)C1)c1cnc2nc[nH]n2c1=O
InChIInChI=1S/C17H22N6O3/c24-14-7-11(9-22(14)12-5-3-1-2-4-6-12)21-15(25)13-8-18-17-19-10-20-23(17)16(13)26/h8,10-12H,1-7,9H2,(H,21,25)(H,18,19,20)
InChIKeyKQIBVJHMDUIDLT-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.47
Rot. Bonds3

About N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 56883997) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID56883997
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NC1CC(=O)N(C2CCCCCC2)C1)c1cnc2nc[nH]n2c1=O
InChIInChI=1S/C17H22N6O3/c24-14-7-11(9-22(14)12-5-3-1-2-4-6-12)21-15(25)13-8-18-17-19-10-20-23(17)16(13)26/h8,10-12H,1-7,9H2,(H,21,25)(H,18,19,20)
InChIKeyKQIBVJHMDUIDLT-UHFFFAOYSA-N
XLogP0.47
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70751483
6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 70777431
6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 72838284
6-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98365832
6-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98365833
N-[[(2S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
CID 110134605
2-[(2R,5S)-5-(aminomethyl)-1-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonyl)pyrrolidin-2-yl]acetamide
CID 110134606
6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 133133105

Frequently Asked Questions

What is the IUPAC name of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 56883997) is N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is O=C(NC1CC(=O)N(C2CCCCCC2)C1)c1cnc2nc[nH]n2c1=O.
What is the InChIKey of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KQIBVJHMDUIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-14-7-11(9-22(14)12-5-3-1-2-4-6-12)21-15(25)13-8-18-17-19-10-20-23(17)16(13)26/h8,10-12H,1-7,9H2,(H,21,25)(H,18,19,20).
What are the key properties of N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 56883997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).