5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione

C16H29N3O3 — CID 155163409

IUPAC5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C16H29N3O3/c1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13/h13H,3-12H2,1-2H3,(H2,17,18,20)/i2D3
InChIKeyPVLUKVDTFLCSNN-BMSJAHLVSA-N
MW314.44 g/mol
LogP2.43
Rot. Bonds3

About 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione

5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione (PubChem CID 155163409) has the molecular formula C16H29N3O3 and a molecular weight of 314.44 g/mol. Its IUPAC name is 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione.

Molecular Properties

Compound Name5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
PubChem CID155163409
Molecular FormulaC16H29N3O3
Molecular Weight314.44 g/mol
Exact Mass314.24
IUPAC Name5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
SMILES[H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C16H29N3O3/c1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13/h13H,3-12H2,1-2H3,(H2,17,18,20)/i2D3
InChIKeyPVLUKVDTFLCSNN-BMSJAHLVSA-N
XLogP2.43
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione
CID 155760101
bis(17-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione);bis(18-ethyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione);5-imino-17-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacycloheptadecane-2,7-dione;bis(5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione)
CID 165036993
5-imino-15-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione
CID 155163343
5-imino-18-methyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclooctadecane-2,7-dione
CID 155759984
benzyl N-[(12E)-2,7-dioxo-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadec-12-en-5-ylidene]carbamate;5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione;methane;tungsten
CID 158375750
5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
CID 155163387
(17R)-5-imino-4,17-dimethyl-1-oxa-4,6-diazacycloheptadecane-2,7-dione;hydrochloride
CID 155163465
benzyl N-[(11E)-14-butyl-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradec-11-en-5-ylidene]carbamate;14-butyl-5-imino-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclotetradecane-2,7-dione;ethyne;methane
CID 165023931
13-propyl-oxacyclotridecan-2-one
CID 54410072
10-imino-9-methyl-6-oxa-9,11-diazaspiro[4.16]henicosane-7,12-dione
CID 155759890
5-imino-4-methyl-1-oxa-4,6-diazacyclotridecane-2,7-dione
CID 142602224
10-imino-9-methyl-2,6-dioxa-9,11-diazaspiro[4.16]henicosane-7,12-dione
CID 147085463

Frequently Asked Questions

What is the IUPAC name of 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The IUPAC name of 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione (CID 155163409) is 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione.
What is the SMILES notation for 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The canonical SMILES for 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione is [H]/N=C1\NC(=O)CCCCCCCC(CCC)OC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
The InChIKey is PVLUKVDTFLCSNN-BMSJAHLVSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-9-13-10-7-5-4-6-8-11-14(20)18-16(17)19(2)12-15(21)22-13/h13H,3-12H2,1-2H3,(H2,17,18,20)/i2D3.
What are the key properties of 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione?
5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione has a molecular weight of 314.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-15-propyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclopentadecane-2,7-dione is sourced from PubChem (CID 155163409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).