2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

C23H25N3O — CID 169014100

IUPAC2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCC(C)C(=O)C1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C23H25N3O/c1-14(2)23(27)20-13-16-9-5-6-10-17(16)21-22(26(15(3)4)25-24-21)19-12-8-7-11-18(19)20/h5-12,14-15,20H,13H2,1-4H3
InChIKeyLWGHVRBVKMCLII-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.06
Rot. Bonds3

About 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one

2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (PubChem CID 169014100) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
PubChem CID169014100
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one
SMILESCC(C)C(=O)C1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C23H25N3O/c1-14(2)23(27)20-13-16-9-5-6-10-17(16)21-22(26(15(3)4)25-24-21)19-12-8-7-11-18(19)20/h5-12,14-15,20H,13H2,1-4H3
InChIKeyLWGHVRBVKMCLII-UHFFFAOYSA-N
XLogP5.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one (CID 169014100) is 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is CC(C)C(=O)C1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21.
What is the InChIKey of 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
The InChIKey is LWGHVRBVKMCLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-14(2)23(27)20-13-16-9-5-6-10-17(16)21-22(26(15(3)4)25-24-21)19-12-8-7-11-18(19)20/h5-12,14-15,20H,13H2,1-4H3.
What are the key properties of 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one?
2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one has a molecular weight of 359.47 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)propan-1-one is sourced from PubChem (CID 169014100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).