3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one

C20H23N3O — CID 12685780

IUPAC3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one
SMILESCNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C
InChIInChI=1S/C20H23N3O/c1-14-16-7-5-6-15-11-13-22(20(15)16)17-8-3-4-9-18(17)23(14)19(24)10-12-21-2/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMVJBIBBAAYLMJT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.40
Rot. Bonds3

About 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one

3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one (PubChem CID 12685780) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one
PubChem CID12685780
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one
SMILESCNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C
InChIInChI=1S/C20H23N3O/c1-14-16-7-5-6-15-11-13-22(20(15)16)17-8-3-4-9-18(17)23(14)19(24)10-12-21-2/h3-9,14,21H,10-13H2,1-2H3
InChIKeyMVJBIBBAAYLMJT-UHFFFAOYSA-N
XLogP3.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one?
The IUPAC name of 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one (CID 12685780) is 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one.
What is the SMILES notation for 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one?
The canonical SMILES for 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one is CNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C.
What is the InChIKey of 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one?
The InChIKey is MVJBIBBAAYLMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-16-7-5-6-15-11-13-22(20(15)16)17-8-3-4-9-18(17)23(14)19(24)10-12-21-2/h3-9,14,21H,10-13H2,1-2H3.
What are the key properties of 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one?
3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-one is sourced from PubChem (CID 12685780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).