6,7-dimethoxy-13-(2-methylpropyl)-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 118714352

IUPAC6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
SMILESCOc1cc2ccn3c(CC(C)C)nc4c(=O)[nH]c(c1OC)c2c43
InChIInChI=1S/C18H19N3O3/c1-9(2)7-12-19-15-16-13-10(5-6-21(12)16)8-11(23-3)17(24-4)14(13)20-18(15)22/h5-6,8-9H,7H2,1-4H3,(H,20,22)
InChIKeyRSMUMQNBHXVAGW-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.98
Rot. Bonds4

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

6,7-dimethoxy-13-(2-methylpropyl)-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 118714352) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 6,7-dimethoxy-13-(2-methylpropyl)-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 Name6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
PubChem CID118714352
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one
SMILESCOc1cc2ccn3c(CC(C)C)nc4c(=O)[nH]c(c1OC)c2c43
InChIInChI=1S/C18H19N3O3/c1-9(2)7-12-19-15-16-13-10(5-6-21(12)16)8-11(23-3)17(24-4)14(13)20-18(15)22/h5-6,8-9H,7H2,1-4H3,(H,20,22)
InChIKeyRSMUMQNBHXVAGW-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-13-(2-methylpropyl)-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 6,7-dimethoxy-13-(2-methylpropyl)-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 6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one (CID 118714352) is 6,7-dimethoxy-13-(2-methylpropyl)-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 6,7-dimethoxy-13-(2-methylpropyl)-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 6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one is COc1cc2ccn3c(CC(C)C)nc4c(=O)[nH]c(c1OC)c2c43.
What is the InChIKey of 6,7-dimethoxy-13-(2-methylpropyl)-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 RSMUMQNBHXVAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-9(2)7-12-19-15-16-13-10(5-6-21(12)16)8-11(23-3)17(24-4)14(13)20-18(15)22/h5-6,8-9H,7H2,1-4H3,(H,20,22).
What are the key properties of 6,7-dimethoxy-13-(2-methylpropyl)-1,9,12-triazatetracyclo[6.5.2.04,15.011,14]pentadeca-2,4,6,8(15),11(14),12-hexaen-10-one?
6,7-dimethoxy-13-(2-methylpropyl)-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 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-13-(2-methylpropyl)-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 118714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).