(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one

C17H28N2O2 — CID 7068319

IUPAC(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one
SMILESC/C(=N\CCCN1CCOCC1)C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H28N2O2/c1-12(15-14(20)11-13-16(15)17(13,2)3)18-5-4-6-19-7-9-21-10-8-19/h13,15-16H,4-11H2,1-3H3/b18-12+/t13-,15?,16-/m1/s1
InChIKeyWULGJJKAXYHPII-USANKCGDSA-N
MW292.42 g/mol
LogP2.03
Rot. Bonds5

About (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one

(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one (PubChem CID 7068319) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one
PubChem CID7068319
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one
SMILESC/C(=N\CCCN1CCOCC1)C1C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H28N2O2/c1-12(15-14(20)11-13-16(15)17(13,2)3)18-5-4-6-19-7-9-21-10-8-19/h13,15-16H,4-11H2,1-3H3/b18-12+/t13-,15?,16-/m1/s1
InChIKeyWULGJJKAXYHPII-USANKCGDSA-N
XLogP2.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(3-morpholin-4-ylpropyl)propanimidamide
CID 63175512
5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461527
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11905015
2-chloro-N'-(3-morpholin-4-ylpropyl)ethanimidamide;hydrochloride
CID 54610602
N'-(3-morpholin-4-ylpropyl)cyclopentanecarboximidamide
CID 63175576
N-ethyl-3-methyl-N'-(3-morpholin-4-ylpropyl)-3-propylpiperidine-1-carboximidamide
CID 109490860
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178
7,7-dimethyl-1-(2-morpholin-4-ylethyl)bicyclo[2.2.1]heptan-2-one;(NZ)-N-[7,7-dimethyl-1-(2-morpholin-4-ylethyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 172936189
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135415018
N-hydroxy-N'-(2-morpholin-4-ylethyl)ethanimidamide
CID 54363769
1-cyclopentyl-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110990839

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one (CID 7068319) is (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one is C/C(=N\CCCN1CCOCC1)C1C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one?
The InChIKey is WULGJJKAXYHPII-USANKCGDSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(15-14(20)11-13-16(15)17(13,2)3)18-5-4-6-19-7-9-21-10-8-19/h13,15-16H,4-11H2,1-3H3/b18-12+/t13-,15?,16-/m1/s1.
What are the key properties of (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one?
(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one has a molecular weight of 292.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 7068319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).