(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C17H27N5O — CID 120993835

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN1C(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C17H27N5O/c1-21-10-19-20-16(21)14-6-3-7-22(14)17(23)13-8-11-4-2-5-12(9-13)15(11)18/h10-15H,2-9,18H2,1H3
InChIKeyQBELYMJVYSCJJA-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.63
Rot. Bonds2

About (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 120993835) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID120993835
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN1C(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C17H27N5O/c1-21-10-19-20-16(21)14-6-3-7-22(14)17(23)13-8-11-4-2-5-12(9-13)15(11)18/h10-15H,2-9,18H2,1H3
InChIKeyQBELYMJVYSCJJA-UHFFFAOYSA-N
XLogP1.63
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
(9-amino-3-bicyclo[3.3.1]nonanyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120987548
6-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 120991419
9-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985667
2-[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-2-yl]acetamide;hydrochloride
CID 120993476
[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 75396704
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride
CID 120991549
[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 120990209
(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 97252732
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120992144
(2R)-N-[(2R)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735945

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 120993835) is (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is Cn1cnnc1C1CCCN1C(=O)C1CC2CCCC(C1)C2N.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QBELYMJVYSCJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-21-10-19-20-16(21)14-6-3-7-22(14)17(23)13-8-11-4-2-5-12(9-13)15(11)18/h10-15H,2-9,18H2,1H3.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 317.44 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 120993835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).