[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

C28H33Cl3N6O3 — CID 172944235

IUPAC[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESCC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/O.CC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/OC(=O)CCl
InChIInChI=1S/C15H17Cl2N3O2.C13H16ClN3O/c1-8-13-11(14(13)15(18)19-22-12(21)6-16)7-20(8)10-4-2-3-9(17)5-10;1-7-11-10(12(11)13(15)16-18)6-17(7)9-4-2-3-8(14)5-9/h2-5,8,11,13-14H,6-7H2,1H3,(H2,18,19);2-5,7,10-12,18H,6H2,1H3,(H2,15,16)/t8?,11-,13+,14+;7?,10-,11+,12+/m00/s1
InChIKeyHLJRWOUCJILXFX-XOUGWHDUSA-N
MW607.97 g/mol
LogP4.62
Rot. Bonds6

About [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (PubChem CID 172944235) has the molecular formula C28H33Cl3N6O3 and a molecular weight of 607.97 g/mol. Its IUPAC name is [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.

Molecular Properties

Compound Name[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
PubChem CID172944235
Molecular FormulaC28H33Cl3N6O3
Molecular Weight607.97 g/mol
Exact Mass606.17
IUPAC Name[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESCC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/O.CC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/OC(=O)CCl
InChIInChI=1S/C15H17Cl2N3O2.C13H16ClN3O/c1-8-13-11(14(13)15(18)19-22-12(21)6-16)7-20(8)10-4-2-3-9(17)5-10;1-7-11-10(12(11)13(15)16-18)6-17(7)9-4-2-3-8(14)5-9/h2-5,8,11,13-14H,6-7H2,1H3,(H2,18,19);2-5,7,10-12,18H,6H2,1H3,(H2,15,16)/t8?,11-,13+,14+;7?,10-,11+,12+/m00/s1
InChIKeyHLJRWOUCJILXFX-XOUGWHDUSA-N
XLogP4.62
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.97
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The IUPAC name of [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (CID 172944235) is [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.
What is the SMILES notation for [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The canonical SMILES for [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is CC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/O.CC1[C@@H]2[C@H](CN1c1cccc(Cl)c1)[C@H]2/C(N)=N/OC(=O)CCl.
What is the InChIKey of [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The InChIKey is HLJRWOUCJILXFX-XOUGWHDUSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2.C13H16ClN3O/c1-8-13-11(14(13)15(18)19-22-12(21)6-16)7-20(8)10-4-2-3-9(17)5-10;1-7-11-10(12(11)13(15)16-18)6-17(7)9-4-2-3-8(14)5-9/h2-5,8,11,13-14H,6-7H2,1H3,(H2,18,19);2-5,7,10-12,18H,6H2,1H3,(H2,15,16)/t8?,11-,13+,14+;7?,10-,11+,12+/m00/s1.
What are the key properties of [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
[(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide has a molecular weight of 607.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[(1R,5S,6R)-3-(3-chlorophenyl)-2-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methylidene]amino] 2-chloroacetate;(1R,5S,6R)-3-(3-chlorophenyl)-N'-hydroxy-2-methyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is sourced from PubChem (CID 172944235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).