4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C18H21N5O2 — CID 18834797

IUPAC4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOCC(C)NC(=O)C12CCC(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C18H21N5O2/c1-10(9-25-4)21-16(24)18-6-5-11(17(18,2)3)14-15(18)23-13(8-20)12(7-19)22-14/h10-11H,5-6,9H2,1-4H3,(H,21,24)
InChIKeyFGQHANHNDAGXFB-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.53
Rot. Bonds4

About 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 18834797) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID18834797
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOCC(C)NC(=O)C12CCC(c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C18H21N5O2/c1-10(9-25-4)21-16(24)18-6-5-11(17(18,2)3)14-15(18)23-13(8-20)12(7-19)22-14/h10-11H,5-6,9H2,1-4H3,(H,21,24)
InChIKeyFGQHANHNDAGXFB-UHFFFAOYSA-N
XLogP1.53
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 18834797) is 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is COCC(C)NC(=O)C12CCC(c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is FGQHANHNDAGXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-10(9-25-4)21-16(24)18-6-5-11(17(18,2)3)14-15(18)23-13(8-20)12(7-19)22-14/h10-11H,5-6,9H2,1-4H3,(H,21,24).
What are the key properties of 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 18834797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).