[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone

C19H22Cl2N2O3 — CID 171679720

IUPAC[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1C[C@H]2C(C(=O)N3CCCC[C@H]3CO)[C@@H]2C1
InChIInChI=1S/C19H22Cl2N2O3/c20-15-5-4-11(7-16(15)21)18(25)22-8-13-14(9-22)17(13)19(26)23-6-2-1-3-12(23)10-24/h4-5,7,12-14,17,24H,1-3,6,8-10H2/t12-,13+,14+/m0/s1
InChIKeyHSZITOXTAAYBFS-BFHYXJOUSA-N
MW397.30 g/mol
LogP2.68
Rot. Bonds3

About [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone

[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 171679720) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID171679720
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1C[C@H]2C(C(=O)N3CCCC[C@H]3CO)[C@@H]2C1
InChIInChI=1S/C19H22Cl2N2O3/c20-15-5-4-11(7-16(15)21)18(25)22-8-13-14(9-22)17(13)19(26)23-6-2-1-3-12(23)10-24/h4-5,7,12-14,17,24H,1-3,6,8-10H2/t12-,13+,14+/m0/s1
InChIKeyHSZITOXTAAYBFS-BFHYXJOUSA-N
XLogP2.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
(3,4-dichlorophenyl)-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 171679614
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977
(4-chloro-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225917
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone (CID 171679720) is [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1C[C@H]2C(C(=O)N3CCCC[C@H]3CO)[C@@H]2C1.
What is the InChIKey of [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is HSZITOXTAAYBFS-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c20-15-5-4-11(7-16(15)21)18(25)22-8-13-14(9-22)17(13)19(26)23-6-2-1-3-12(23)10-24/h4-5,7,12-14,17,24H,1-3,6,8-10H2/t12-,13+,14+/m0/s1.
What are the key properties of [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone?
[(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 397.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-(3,4-dichlorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 171679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).