13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one

C18H19N3O3 — CID 118714351

IUPAC13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
SMILESCCC(C)c1nc2c(=O)[nH]c3c(OC)c(OC)cc4ccn1c2c43
InChIInChI=1S/C18H19N3O3/c1-5-9(2)17-19-14-15-12-10(6-7-21(15)17)8-11(23-3)16(24-4)13(12)20-18(14)22/h6-9H,5H2,1-4H3,(H,20,22)
InChIKeyJIQXKKYNVGCTCY-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.30
Rot. Bonds4

About 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one

13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one (PubChem CID 118714351) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one.

Molecular Properties

Compound Name13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
PubChem CID118714351
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
SMILESCCC(C)c1nc2c(=O)[nH]c3c(OC)c(OC)cc4ccn1c2c43
InChIInChI=1S/C18H19N3O3/c1-5-9(2)17-19-14-15-12-10(6-7-21(15)17)8-11(23-3)16(24-4)13(12)20-18(14)22/h6-9H,5H2,1-4H3,(H,20,22)
InChIKeyJIQXKKYNVGCTCY-UHFFFAOYSA-N
XLogP3.30
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one?
The IUPAC name of 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one (CID 118714351) is 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one.
What is the SMILES notation for 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one?
The canonical SMILES for 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one is CCC(C)c1nc2c(=O)[nH]c3c(OC)c(OC)cc4ccn1c2c43.
What is the InChIKey of 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one?
The InChIKey is JIQXKKYNVGCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-5-9(2)17-19-14-15-12-10(6-7-21(15)17)8-11(23-3)16(24-4)13(12)20-18(14)22/h6-9H,5H2,1-4H3,(H,20,22).
What are the key properties of 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one?
13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one has a molecular weight of 325.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-6,7-dimethoxy-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one is sourced from PubChem (CID 118714351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).