[(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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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).