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

C16H19N3O2 — CID 90243006

IUPAC1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(c1)CN[C@H](C(=O)N1CCCC1C#N)C2
InChIInChI=1S/C16H19N3O2/c1-21-14-5-4-11-8-15(18-10-12(11)7-14)16(20)19-6-2-3-13(19)9-17/h4-5,7,13,15,18H,2-3,6,8,10H2,1H3/t13?,15-/m0/s1
InChIKeyGLOOONPUAUYPHG-WUJWULDRSA-N
MW285.35 g/mol
LogP1.22
Rot. Bonds2

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

1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 90243006) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID90243006
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc2c(c1)CN[C@H](C(=O)N1CCCC1C#N)C2
InChIInChI=1S/C16H19N3O2/c1-21-14-5-4-11-8-15(18-10-12(11)7-14)16(20)19-6-2-3-13(19)9-17/h4-5,7,13,15,18H,2-3,6,8,10H2,1H3/t13?,15-/m0/s1
InChIKeyGLOOONPUAUYPHG-WUJWULDRSA-N
XLogP1.22
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 59996155
(2S)-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 15483864
(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
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
(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40805739
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273
(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 25098555

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile (CID 90243006) is 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is COc1ccc2c(c1)CN[C@H](C(=O)N1CCCC1C#N)C2.
What is the InChIKey of 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is GLOOONPUAUYPHG-WUJWULDRSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-14-5-4-11-8-15(18-10-12(11)7-14)16(20)19-6-2-3-13(19)9-17/h4-5,7,13,15,18H,2-3,6,8,10H2,1H3/t13?,15-/m0/s1.
What are the key properties of 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile?
1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).