(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

C15H21N3O3 — CID 7011072

IUPAC(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)[C@H]1/C=N/C1CC1
InChIInChI=1S/C15H21N3O3/c19-13-12(9-16-10-7-8-10)14(20)18(15(21)17-13)11-5-3-1-2-4-6-11/h9-12H,1-8H2,(H,17,19,21)/b16-9+/t12-/m0/s1
InChIKeyJSNNEBJVDBDESA-RGZVIEDOSA-N
MW291.35 g/mol
LogP1.64
Rot. Bonds3

About (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7011072) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7011072
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)[C@H]1/C=N/C1CC1
InChIInChI=1S/C15H21N3O3/c19-13-12(9-16-10-7-8-10)14(20)18(15(21)17-13)11-5-3-1-2-4-6-11/h9-12H,1-8H2,(H,17,19,21)/b16-9+/t12-/m0/s1
InChIKeyJSNNEBJVDBDESA-RGZVIEDOSA-N
XLogP1.64
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056133
(5R)-1-cyclohexyl-5-(cyclopropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056301
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010
5-[3-(Cyclohexylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7285011
Cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7307156
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7367051
1-Cyclohexyl-5-[2-(dimethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7367976
3-[(1-Cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
CID 7368115
1-Cyclohexyl-5-[3-(dimethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7368116
(5S)-5-(cyclopropyliminomethyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7461385
1-Tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7461422

Frequently Asked Questions

What is the IUPAC name of (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7011072) is (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCCC2)C(=O)[C@H]1/C=N/C1CC1.
What is the InChIKey of (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JSNNEBJVDBDESA-RGZVIEDOSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-13-12(9-16-10-7-8-10)14(20)18(15(21)17-13)11-5-3-1-2-4-6-11/h9-12H,1-8H2,(H,17,19,21)/b16-9+/t12-/m0/s1.
What are the key properties of (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 291.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7011072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).