4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile

C16H17N3O — CID 154841612

IUPAC4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1
InChIInChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2
InChIKeyLPDZRNYRGRBFCJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.17
Rot. Bonds1

About 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile

4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile (PubChem CID 154841612) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
PubChem CID154841612
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1
InChIInChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2
InChIKeyLPDZRNYRGRBFCJ-UHFFFAOYSA-N
XLogP2.17
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 126811571
4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 125142966
4-[(3S)-3-methyl-3-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 124615496
4-[(2S)-2-propanoylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 99856055
5-cyano-N-hydroxy-1H-pyrrole-3-carboxamide
CID 130738525
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 100675776
4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 129474241
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 155960637
5-cyano-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethyl)-1H-pyrrole-3-carboxamide
CID 128997480
[(3R)-3-aminopyrrolidin-1-yl]-(5-bromo-1H-pyrrol-3-yl)methanone;hydrochloride
CID 131101757
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439

Frequently Asked Questions

What is the IUPAC name of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile (CID 154841612) is 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(=O)N2CC3C4C=CC(CC4)C3C2)c[nH]1.
What is the InChIKey of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is LPDZRNYRGRBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-6-13-5-12(7-18-13)16(20)19-8-14-10-1-2-11(4-3-10)15(14)9-19/h1-2,5,7,10-11,14-15,18H,3-4,8-9H2.
What are the key properties of 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile?
4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 154841612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).