(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

C14H16N4O2 — CID 7232216

IUPAC(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]3(C)O[C@H](CCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C
InChIInChI=1S/C14H16N4O2/c1-4-5-9-14(7-16)11-18-10(17)13(14,6-15)8(2)12(3,19-9)20-11/h8-9,17H,4-5H2,1-3H3/b17-10-/t8-,9-,12+,13+,14-/m1/s1
InChIKeyFCLWDICVGNBMKO-UUMYOPBXSA-N
MW272.31 g/mol
LogP1.98
Rot. Bonds2

About (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile

(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (PubChem CID 7232216) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.

Molecular Properties

Compound Name(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
PubChem CID7232216
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]3(C)O[C@H](CCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C
InChIInChI=1S/C14H16N4O2/c1-4-5-9-14(7-16)11-18-10(17)13(14,6-15)8(2)12(3,19-9)20-11/h8-9,17H,4-5H2,1-3H3/b17-10-/t8-,9-,12+,13+,14-/m1/s1
InChIKeyFCLWDICVGNBMKO-UUMYOPBXSA-N
XLogP1.98
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The IUPAC name of (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (CID 7232216) is (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.
What is the SMILES notation for (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The canonical SMILES for (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is [H]/N=C1\N=C2O[C@]3(C)O[C@H](CCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C.
What is the InChIKey of (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The InChIKey is FCLWDICVGNBMKO-UUMYOPBXSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-4-5-9-14(7-16)11-18-10(17)13(14,6-15)8(2)12(3,19-9)20-11/h8-9,17H,4-5H2,1-3H3/b17-10-/t8-,9-,12+,13+,14-/m1/s1.
What are the key properties of (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
(1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,8R,10S)-5-imino-1,10-dimethyl-8-propyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is sourced from PubChem (CID 7232216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).