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

C15H18N4O2 — CID 40579972

IUPAC(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-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](CCCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-/t9-,10+,13+,14+,15-/m1/s1
InChIKeyIPNIKLODWZFANW-MVJBYKRVSA-N
MW286.34 g/mol
LogP2.37
Rot. Bonds3

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

(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (PubChem CID 40579972) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile.

Molecular Properties

Compound Name(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
PubChem CID40579972
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-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](CCCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C
InChIInChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-/t9-,10+,13+,14+,15-/m1/s1
InChIKeyIPNIKLODWZFANW-MVJBYKRVSA-N
XLogP2.37
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The IUPAC name of (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (CID 40579972) is (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-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,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The canonical SMILES for (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-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](CCCC)[C@@]2(C#N)[C@@]1(C#N)[C@@H]3C.
What is the InChIKey of (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
The InChIKey is IPNIKLODWZFANW-MVJBYKRVSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-5-6-10-15(8-17)12-19-11(18)14(15,7-16)9(2)13(3,20-10)21-12/h9-10,18H,4-6H2,1-3H3/b18-11-/t9-,10+,13+,14+,15-/m1/s1.
What are the key properties of (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
(1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile has a molecular weight of 286.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,8S,10S)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile is sourced from PubChem (CID 40579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).