(1S,6S,7R,8R,10R)-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 124774607

IUPAC(1S,6S,7R,8R,10R)-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-/m0/s1
InChIKeyIPNIKLODWZFANW-ZJFQSRKRSA-N
MW286.34 g/mol
LogP2.37
Rot. Bonds3

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

(1S,6S,7R,8R,10R)-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 124774607) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (1S,6S,7R,8R,10R)-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,6S,7R,8R,10R)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile
PubChem CID124774607
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(1S,6S,7R,8R,10R)-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-/m0/s1
InChIKeyIPNIKLODWZFANW-ZJFQSRKRSA-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,6S,7R,8R,10R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131405
6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
(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
(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124715294
(1R,6S,7R,11S,12S)-8-imino-12-methyl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
CID 98320083
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,3S,5R,8R)-6-imino-1,8-dimethyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100879157
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
12-imino-4-methyl-9-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3411718

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,10R)-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,6S,7R,8R,10R)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile (CID 124774607) is (1S,6S,7R,8R,10R)-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,6S,7R,8R,10R)-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,6S,7R,8R,10R)-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,6S,7R,8R,10R)-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-ZJFQSRKRSA-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-/m0/s1.
What are the key properties of (1S,6S,7R,8R,10R)-8-butyl-5-imino-1,10-dimethyl-2,9-dioxa-4-azatricyclo[4.3.1.03,7]dec-3-ene-6,7-dicarbonitrile?
(1S,6S,7R,8R,10R)-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,6S,7R,8R,10R)-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 124774607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).