piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C14H19N3O — CID 93101281

IUPACpiperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCNCC1
InChIInChI=1S/C14H19N3O/c18-14(17-7-5-15-6-8-17)13-9-11-3-1-2-4-12(11)10-16-13/h1-4,13,15-16H,5-10H2/t13-/m0/s1
InChIKeyVANDPDIJQGGCAP-ZDUSSCGKSA-N
MW245.33 g/mol
LogP0.13
Rot. Bonds1

About piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 93101281) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID93101281
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Namepiperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2CN1)N1CCNCC1
InChIInChI=1S/C14H19N3O/c18-14(17-7-5-15-6-8-17)13-9-11-3-1-2-4-12(11)10-16-13/h1-4,13,15-16H,5-10H2/t13-/m0/s1
InChIKeyVANDPDIJQGGCAP-ZDUSSCGKSA-N
XLogP0.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(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-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567

Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 93101281) is piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@@H]1Cc2ccccc2CN1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is VANDPDIJQGGCAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O/c18-14(17-7-5-15-6-8-17)13-9-11-3-1-2-4-12(11)10-16-13/h1-4,13,15-16H,5-10H2/t13-/m0/s1.
What are the key properties of piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 245.33 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 93101281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).