N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide

C18H27N5O — CID 128868999

IUPACN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCC1CC2C=CC1CC2)N1CCCC(Cn2ccnn2)C1
InChIInChI=1S/C18H27N5O/c24-18(19-11-17-10-14-3-5-16(17)6-4-14)22-8-1-2-15(12-22)13-23-9-7-20-21-23/h3,5,7,9,14-17H,1-2,4,6,8,10-13H2,(H,19,24)
InChIKeyPDTPQRFYMFHVCS-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.30
Rot. Bonds4

About N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide

N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide (PubChem CID 128868999) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
PubChem CID128868999
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC NameN-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESO=C(NCC1CC2C=CC1CC2)N1CCCC(Cn2ccnn2)C1
InChIInChI=1S/C18H27N5O/c24-18(19-11-17-10-14-3-5-16(17)6-4-14)22-8-1-2-15(12-22)13-23-9-7-20-21-23/h3,5,7,9,14-17H,1-2,4,6,8,10-13H2,(H,19,24)
InChIKeyPDTPQRFYMFHVCS-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 138992521
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 127643910
N-[(1-acetylpiperidin-3-yl)methyl]-2-(triazol-1-yl)acetamide
CID 119075119
2-[ethyl-[3-[[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026126
3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120873415
N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(triazol-1-yl)piperidine-1-carboxamide
CID 128904827
N-[[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-2-(triazol-1-yl)acetamide
CID 118779682
(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 125136403
5-methyl-5-[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
CID 167786993
N-[[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-2-(triazol-1-yl)acetamide
CID 126453543
1-[3-(aminomethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81479505
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 99623368

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide (CID 128868999) is N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide is O=C(NCC1CC2C=CC1CC2)N1CCCC(Cn2ccnn2)C1.
What is the InChIKey of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The InChIKey is PDTPQRFYMFHVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-18(19-11-17-10-14-3-5-16(17)6-4-14)22-8-1-2-15(12-22)13-23-9-7-20-21-23/h3,5,7,9,14-17H,1-2,4,6,8,10-13H2,(H,19,24).
What are the key properties of N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 128868999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).