1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C20H22N3+ — CID 6945861

IUPAC1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESN#Cc1c(N2CCCC2)[nH+]c(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C20H21N3/c21-14-18-16-10-4-5-11-17(16)19(15-8-2-1-3-9-15)22-20(18)23-12-6-7-13-23/h1-3,8-9H,4-7,10-13H2/p+1
InChIKeyUXYWLQGPBRDMJT-UHFFFAOYSA-O
MW304.42 g/mol
LogP3.52
Rot. Bonds2

About 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 6945861) has the molecular formula C20H22N3+ and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID6945861
Molecular FormulaC20H22N3+
Molecular Weight304.42 g/mol
Exact Mass304.18
IUPAC Name1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESN#Cc1c(N2CCCC2)[nH+]c(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C20H21N3/c21-14-18-16-10-4-5-11-17(16)19(15-8-2-1-3-9-15)22-20(18)23-12-6-7-13-23/h1-3,8-9H,4-7,10-13H2/p+1
InChIKeyUXYWLQGPBRDMJT-UHFFFAOYSA-O
XLogP3.52
TPSA41.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-8-phenyl-6-piperidin-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7350061
8-oxo-6-phenyl-1,5-diazatricyclo[7.4.1.05,14]tetradeca-6,9(14)-diene-7-carbonitrile
CID 134923733
3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 7013262
4,6-diphenyl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 11099418
4-methyl-5-phenyl-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
CID 14144309
5,6-diphenyl-3-piperidin-1-ylpyridazine-4-carbonitrile
CID 6403511
2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 102136429
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
1-(2-methylpropyl)-3-morpholin-4-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile
CID 6957127
2-(4-benzylpiperazin-4-ium-1-yl)-4,6-dimethylpyridin-1-ium-3-carbonitrile
CID 2006243
3,3-dimethyl-6-piperidin-1-yl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7358488
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 6945861) is 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is N#Cc1c(N2CCCC2)[nH+]c(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is UXYWLQGPBRDMJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3/c21-14-18-16-10-4-5-11-17(16)19(15-8-2-1-3-9-15)22-20(18)23-12-6-7-13-23/h1-3,8-9H,4-7,10-13H2/p+1.
What are the key properties of 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 304.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 6945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).