2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H23N3O2 — CID 155497782

IUPAC2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C1)O4)CCCC2
InChIInChI=1S/C19H23N3O2/c20-8-13-7-12-3-1-2-4-16(12)21-18(13)22-9-15-14(10-23)17-5-6-19(15,11-22)24-17/h7,14-15,17,23H,1-6,9-11H2/t14-,15+,17+,19+/m0/s1
InChIKeyMGEXKKNRJILUCT-BUIAKZPTSA-N
MW325.41 g/mol
LogP1.81
Rot. Bonds2

About 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 155497782) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID155497782
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1N1C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C1)O4)CCCC2
InChIInChI=1S/C19H23N3O2/c20-8-13-7-12-3-1-2-4-16(12)21-18(13)22-9-15-14(10-23)17-5-6-19(15,11-22)24-17/h7,14-15,17,23H,1-6,9-11H2/t14-,15+,17+,19+/m0/s1
InChIKeyMGEXKKNRJILUCT-BUIAKZPTSA-N
XLogP1.81
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 155495552
2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 72842994
2-(3-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940480
2-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 155497021
2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 163316975
1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 103878001
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 79927493
2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 72845226
2-[2-(aminomethyl)morpholin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 114399435
2-(3,5-dimethylpiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944458
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 155497782) is 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1N1C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C1)O4)CCCC2.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MGEXKKNRJILUCT-BUIAKZPTSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-8-13-7-12-3-1-2-4-16(12)21-18(13)22-9-15-14(10-23)17-5-6-19(15,11-22)24-17/h7,14-15,17,23H,1-6,9-11H2/t14-,15+,17+,19+/m0/s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 325.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 155497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).