3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C17H23N3O — CID 61165664

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CCN2CCCC2C1
InChIInChI=1S/C17H23N3O/c21-17(20-9-8-19-7-3-6-15(19)12-20)16-10-13-4-1-2-5-14(13)11-18-16/h1-2,4-5,15-16,18H,3,6-12H2/t15?,16-/m1/s1
InChIKeyNJDOHHKRBRQDHJ-OEMAIJDKSA-N
MW285.39 g/mol
LogP1.01
Rot. Bonds1

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 61165664) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID61165664
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CCN2CCCC2C1
InChIInChI=1S/C17H23N3O/c21-17(20-9-8-19-7-3-6-15(19)12-20)16-10-13-4-1-2-5-14(13)11-18-16/h1-2,4-5,15-16,18H,3,6-12H2/t15?,16-/m1/s1
InChIKeyNJDOHHKRBRQDHJ-OEMAIJDKSA-N
XLogP1.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone with MolForge

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Related Compounds

1-[(3S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-3-yl]pyrrolidin-2-one
CID 97235238
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CID 124574751
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
[3-(dimethylamino)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 63166926
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
[(2S)-2-[(2R)-oxolan-2-yl]morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 125151046
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(azepan-2-yl)methanone
CID 64563235

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 61165664) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@H]1Cc2ccccc2CN1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is NJDOHHKRBRQDHJ-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(20-9-8-19-7-3-6-15(19)12-20)16-10-13-4-1-2-5-14(13)11-18-16/h1-2,4-5,15-16,18H,3,6-12H2/t15?,16-/m1/s1.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 285.39 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 61165664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).