[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride

C18H24ClN3O3 — CID 154896788

IUPAC[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)cc1.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-24-13-4-2-12(3-5-13)17(22)20-6-8-21(9-7-20)18(23)16-14-10-19-11-15(14)16;/h2-5,14-16,19H,6-11H2,1H3;1H/t14-,15+,16?;
InChIKeyNZNKOLNMBUSNFX-JXMYBXCISA-N
MW365.86 g/mol
LogP0.87
Rot. Bonds3

About [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 154896788) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID154896788
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)cc1.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-24-13-4-2-12(3-5-13)17(22)20-6-8-21(9-7-20)18(23)16-14-10-19-11-15(14)16;/h2-5,14-16,19H,6-11H2,1H3;1H/t14-,15+,16?;
InChIKeyNZNKOLNMBUSNFX-JXMYBXCISA-N
XLogP0.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-adamantyl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 46570300
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-(4-methoxybenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119281944
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-methoxyphenyl)-(4-methylidenepiperidin-1-yl)methanone
CID 10657158
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 154896788) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride is COc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)cc1.Cl.
What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is NZNKOLNMBUSNFX-JXMYBXCISA-N. The full InChI is InChI=1S/C18H23N3O3.ClH/c1-24-13-4-2-12(3-5-13)17(22)20-6-8-21(9-7-20)18(23)16-14-10-19-11-15(14)16;/h2-5,14-16,19H,6-11H2,1H3;1H/t14-,15+,16?;.
What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride?
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154896788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).