3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one

C20H23N3O — CID 90254124

IUPAC3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CCC3(C)C
InChIInChI=1S/C20H23N3O/c1-12-11-23-16-14(19(2,3)8-9-20(16,4)5)15-13(7-6-10-21-15)17(23)22-18(12)24/h6-7,10-11H,8-9H2,1-5H3
InChIKeyCFVSDHKXZQZEJN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds

About 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one

3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one (PubChem CID 90254124) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one.

Molecular Properties

Compound Name3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one
PubChem CID90254124
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CCC3(C)C
InChIInChI=1S/C20H23N3O/c1-12-11-23-16-14(19(2,3)8-9-20(16,4)5)15-13(7-6-10-21-15)17(23)22-18(12)24/h6-7,10-11H,8-9H2,1-5H3
InChIKeyCFVSDHKXZQZEJN-UHFFFAOYSA-N
XLogP3.90
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one?
The IUPAC name of 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one (CID 90254124) is 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one.
What is the SMILES notation for 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one?
The canonical SMILES for 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one is Cc1cn2c3c(c4ncccc4c2nc1=O)C(C)(C)CCC3(C)C.
What is the InChIKey of 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one?
The InChIKey is CFVSDHKXZQZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-12-11-23-16-14(19(2,3)8-9-20(16,4)5)15-13(7-6-10-21-15)17(23)22-18(12)24/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one?
3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one has a molecular weight of 321.42 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,17-pentamethyl-1,9,15-triazatetracyclo[12.4.0.02,7.08,13]octadeca-2(7),8(13),9,11,14,17-hexaen-16-one is sourced from PubChem (CID 90254124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).