N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide

C18H27N5O2 — CID 155964920

IUPACN-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cn(C)nn2)C[C@@H]1NC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C18H27N5O2/c1-12-9-23(16(24)15-10-22(2)21-20-15)11-14(12)19-17(25)18-6-3-13(4-7-18)5-8-18/h10,12-14H,3-9,11H2,1-2H3,(H,19,25)/t12-,13?,14+,18?/m1/s1
InChIKeyKMFPIPWNCAVFKA-VUULHSHRSA-N
MW345.45 g/mol
LogP1.36
Rot. Bonds3

About N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide

N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 155964920) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID155964920
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@@H]1CN(C(=O)c2cn(C)nn2)C[C@@H]1NC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C18H27N5O2/c1-12-9-23(16(24)15-10-22(2)21-20-15)11-14(12)19-17(25)18-6-3-13(4-7-18)5-8-18/h10,12-14H,3-9,11H2,1-2H3,(H,19,25)/t12-,13?,14+,18?/m1/s1
InChIKeyKMFPIPWNCAVFKA-VUULHSHRSA-N
XLogP1.36
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 130521214
N-[(3S,4R)-1-(3-ethyltriazole-4-carbonyl)-4-methylpyrrolidin-3-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155963261
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129270615
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-methyltriazol-4-yl)methanone
CID 110691585
[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226
(3-cyclopropylidene-8-azabicyclo[3.2.1]octan-8-yl)-(1-methyltriazol-4-yl)methanone
CID 139028520

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide (CID 155964920) is N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide is C[C@@H]1CN(C(=O)c2cn(C)nn2)C[C@@H]1NC(=O)C12CCC(CC1)CC2.
What is the InChIKey of N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KMFPIPWNCAVFKA-VUULHSHRSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-9-23(16(24)15-10-22(2)21-20-15)11-14(12)19-17(25)18-6-3-13(4-7-18)5-8-18/h10,12-14H,3-9,11H2,1-2H3,(H,19,25)/t12-,13?,14+,18?/m1/s1.
What are the key properties of N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide?
N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-methyl-1-(1-methyltriazole-4-carbonyl)pyrrolidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 155964920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).