2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H27N3O2 — CID 155495552

IUPAC2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC[C@@]1(CO)CN(c2nc3c(cc2C#N)CCCC3)CC[C@H]1O
InChIInChI=1S/C19H27N3O2/c1-2-8-19(13-23)12-22(9-7-17(19)24)18-15(11-20)10-14-5-3-4-6-16(14)21-18/h10,17,23-24H,2-9,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyRLYQBASUECGYBN-MJGOQNOKSA-N
MW329.44 g/mol
LogP2.18
Rot. Bonds4

About 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 155495552) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID155495552
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC[C@@]1(CO)CN(c2nc3c(cc2C#N)CCCC3)CC[C@H]1O
InChIInChI=1S/C19H27N3O2/c1-2-8-19(13-23)12-22(9-7-17(19)24)18-15(11-20)10-14-5-3-4-6-16(14)21-18/h10,17,23-24H,2-9,12-13H2,1H3/t17-,19+/m1/s1
InChIKeyRLYQBASUECGYBN-MJGOQNOKSA-N
XLogP2.18
TPSA80.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-(3-hydroxypiperidin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940480
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036
2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 72845226
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63267750
2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 72842994
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
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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 70727057
2-[3-(methoxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64598310
2-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63184392
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
1-(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 103878001

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 155495552) is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCC[C@@]1(CO)CN(c2nc3c(cc2C#N)CCCC3)CC[C@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RLYQBASUECGYBN-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-8-19(13-23)12-22(9-7-17(19)24)18-15(11-20)10-14-5-3-4-6-16(14)21-18/h10,17,23-24H,2-9,12-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 155495552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).