(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

C16H18N4O2 — CID 6556170

IUPAC(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]34CCCC[C@@H]3[C@]1(C#N)[C@]2(C#N)[C@@H](C(C)C)O4
InChIInChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-/t10-,11-,14+,15-,16-/m1/s1
InChIKeyCVNJOVVZTFECBN-UGPXOIPQSA-N
MW298.35 g/mol
LogP2.37
Rot. Bonds1

About (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile

(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (PubChem CID 6556170) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.

Molecular Properties

Compound Name(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
PubChem CID6556170
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile
SMILES[H]/N=C1\N=C2O[C@]34CCCC[C@@H]3[C@]1(C#N)[C@]2(C#N)[C@@H](C(C)C)O4
InChIInChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-/t10-,11-,14+,15-,16-/m1/s1
InChIKeyCVNJOVVZTFECBN-UGPXOIPQSA-N
XLogP2.37
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The IUPAC name of (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile (CID 6556170) is (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile.
What is the SMILES notation for (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The canonical SMILES for (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is [H]/N=C1\N=C2O[C@]34CCCC[C@@H]3[C@]1(C#N)[C@]2(C#N)[C@@H](C(C)C)O4.
What is the InChIKey of (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
The InChIKey is CVNJOVVZTFECBN-UGPXOIPQSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9(2)11-15(8-18)13-20-12(19)14(15,7-17)10-5-3-4-6-16(10,21-11)22-13/h9-11,19H,3-6H2,1-2H3/b19-12-/t10-,11-,14+,15-,16-/m1/s1.
What are the key properties of (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile?
(1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,11S,12R)-8-imino-12-propan-2-yl-13,14-dioxa-9-azatetracyclo[8.3.1.01,6.07,11]tetradec-9-ene-7,11-dicarbonitrile is sourced from PubChem (CID 6556170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).