azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C17H24N2O — CID 43211891

IUPACazocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CCCCCCC1
InChIInChI=1S/C17H24N2O/c20-17(19-10-6-2-1-3-7-11-19)16-12-14-8-4-5-9-15(14)13-18-16/h4-5,8-9,16,18H,1-3,6-7,10-13H2
InChIKeyUMBYOWGMHCQHCZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.49
Rot. Bonds1

About azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 43211891) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID43211891
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Nameazocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CCCCCCC1
InChIInChI=1S/C17H24N2O/c20-17(19-10-6-2-1-3-7-11-19)16-12-14-8-4-5-9-15(14)13-18-16/h4-5,8-9,16,18H,1-3,6-7,10-13H2
InChIKeyUMBYOWGMHCQHCZ-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
N-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 75429835
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567
N-cyclopentyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
CID 40870441
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(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

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 43211891) is azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is UMBYOWGMHCQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c20-17(19-10-6-2-1-3-7-11-19)16-12-14-8-4-5-9-15(14)13-18-16/h4-5,8-9,16,18H,1-3,6-7,10-13H2.
What are the key properties of azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 43211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).