3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

C18H19N5O — CID 42630684

IUPAC3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(C4CCCCC4)n3c2n1
InChIInChI=1S/C18H19N5O/c1-11-16-14(10-19)21-13-8-9-15(24-2)22-18(13)23(16)17(20-11)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyIDBPPELBLKXMMJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.51
Rot. Bonds2

About 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (PubChem CID 42630684) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.

Molecular Properties

Compound Name3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
PubChem CID42630684
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(C4CCCCC4)n3c2n1
InChIInChI=1S/C18H19N5O/c1-11-16-14(10-19)21-13-8-9-15(24-2)22-18(13)23(16)17(20-11)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyIDBPPELBLKXMMJ-UHFFFAOYSA-N
XLogP3.51
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The IUPAC name of 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (CID 42630684) is 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.
What is the SMILES notation for 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The canonical SMILES for 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is COc1ccc2nc(C#N)c3c(C)nc(C4CCCCC4)n3c2n1.
What is the InChIKey of 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The InChIKey is IDBPPELBLKXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-11-16-14(10-19)21-13-8-9-15(24-2)22-18(13)23(16)17(20-11)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is sourced from PubChem (CID 42630684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).