7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide

C24H30N6O3S — CID 70320511

IUPAC7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1CC2CC(C1)CC(C(=O)NCc1cccc(-n3nnc4cnc(S(C)(=O)=O)nc43)c1)C2
InChIInChI=1S/C24H30N6O3S/c1-3-15-7-17-9-18(8-15)11-19(10-17)23(31)25-13-16-5-4-6-20(12-16)30-22-21(28-29-30)14-26-24(27-22)34(2,32)33/h4-6,12,14-15,17-19H,3,7-11,13H2,1-2H3,(H,25,31)
InChIKeyWHZBOGRPHRDNLG-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.08
Rot. Bonds6

About 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide

7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 70320511) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID70320511
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCCC1CC2CC(C1)CC(C(=O)NCc1cccc(-n3nnc4cnc(S(C)(=O)=O)nc43)c1)C2
InChIInChI=1S/C24H30N6O3S/c1-3-15-7-17-9-18(8-15)11-19(10-17)23(31)25-13-16-5-4-6-20(12-16)30-22-21(28-29-30)14-26-24(27-22)34(2,32)33/h4-6,12,14-15,17-19H,3,7-11,13H2,1-2H3,(H,25,31)
InChIKeyWHZBOGRPHRDNLG-UHFFFAOYSA-N
XLogP3.08
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

N-[[3-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]cyclopropanecarboxamide
CID 11545488
4-N-[3-[3-[(1-cyclopropylethenylamino)methyl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]benzene-1,4-diamine
CID 89336343
(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95196197
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
cis-(1R,2S)-2-methyl-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 95285827
N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
CID 90389939
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000
N-[(3-chlorophenyl)methyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358570
3-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119724391
(3R)-1-methyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95904457
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 70320511) is 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide is CCC1CC2CC(C1)CC(C(=O)NCc1cccc(-n3nnc4cnc(S(C)(=O)=O)nc43)c1)C2.
What is the InChIKey of 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is WHZBOGRPHRDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-3-15-7-17-9-18(8-15)11-19(10-17)23(31)25-13-16-5-4-6-20(12-16)30-22-21(28-29-30)14-26-24(27-22)34(2,32)33/h4-6,12,14-15,17-19H,3,7-11,13H2,1-2H3,(H,25,31).
What are the key properties of 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide?
7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-[[3-(5-methylsulfonyltriazolo[4,5-d]pyrimidin-3-yl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 70320511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).