(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C16H20N4O2 — CID 124715294

IUPAC(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](CCC)C(C#N)(C#N)[C@]1(C#N)[C@H]2CCC
InChIInChI=1S/C16H20N4O2/c1-4-6-11-14(3)21-12(7-5-2)15(8-17,9-18)16(11,10-19)13(20)22-14/h11-12,20H,4-7H2,1-3H3/b20-13-/t11-,12-,14-,16+/m0/s1
InChIKeyOKFIEFGVLZHEAZ-CCXGIMBASA-N
MW300.36 g/mol
LogP2.87
Rot. Bonds4

About (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 124715294) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID124715294
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\O[C@]2(C)O[C@@H](CCC)C(C#N)(C#N)[C@]1(C#N)[C@H]2CCC
InChIInChI=1S/C16H20N4O2/c1-4-6-11-14(3)21-12(7-5-2)15(8-17,9-18)16(11,10-19)13(20)22-14/h11-12,20H,4-7H2,1-3H3/b20-13-/t11-,12-,14-,16+/m0/s1
InChIKeyOKFIEFGVLZHEAZ-CCXGIMBASA-N
XLogP2.87
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

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Related Compounds

6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131405
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809
3-(5-bromothiophen-2-yl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631638
3-(2,5-dimethoxyphenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631484
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98155406
8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629935
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 124715294) is (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\O[C@]2(C)O[C@@H](CCC)C(C#N)(C#N)[C@]1(C#N)[C@H]2CCC.
What is the InChIKey of (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is OKFIEFGVLZHEAZ-CCXGIMBASA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-6-11-14(3)21-12(7-5-2)15(8-17,9-18)16(11,10-19)13(20)22-14/h11-12,20H,4-7H2,1-3H3/b20-13-/t11-,12-,14-,16+/m0/s1.
What are the key properties of (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 124715294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).