(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

C15H17N3O2 — CID 15483864

IUPAC(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H17N3O2/c16-8-12-2-1-5-18(12)15(20)14-7-10-3-4-13(19)6-11(10)9-17-14/h3-4,6,12,14,17,19H,1-2,5,7,9H2/t12-,14-/m0/s1
InChIKeyIXAPKNPTZCOGAR-JSGCOSHPSA-N
MW271.32 g/mol
LogP0.92
Rot. Bonds1

About (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 15483864) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID15483864
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H17N3O2/c16-8-12-2-1-5-18(12)15(20)14-7-10-3-4-13(19)6-11(10)9-17-14/h3-4,6,12,14,17,19H,1-2,5,7,9H2/t12-,14-/m0/s1
InChIKeyIXAPKNPTZCOGAR-JSGCOSHPSA-N
XLogP0.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 90243006
(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 59996155
(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 25098555
(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 91228353
4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 140578876
propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 66822710
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride
CID 66822707
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (CID 15483864) is (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is IXAPKNPTZCOGAR-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-8-12-2-1-5-18(12)15(20)14-7-10-3-4-13(19)6-11(10)9-17-14/h3-4,6,12,14,17,19H,1-2,5,7,9H2/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 15483864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).