12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C21H21N3O — CID 52953208

IUPAC12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCN(C)CCCNc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C21H21N3O/c1-24(2)13-5-11-22-18-9-8-17-19-16(18)10-12-23-20(19)14-6-3-4-7-15(14)21(17)25/h3-4,6-10,12,22H,5,11,13H2,1-2H3
InChIKeyZBMIZTIAZBZING-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.81
Rot. Bonds5

About 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (PubChem CID 52953208) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID52953208
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESCN(C)CCCNc1ccc2c3c(nccc13)-c1ccccc1C2=O
InChIInChI=1S/C21H21N3O/c1-24(2)13-5-11-22-18-9-8-17-19-16(18)10-12-23-20(19)14-6-3-4-7-15(14)21(17)25/h3-4,6-10,12,22H,5,11,13H2,1-2H3
InChIKeyZBMIZTIAZBZING-UHFFFAOYSA-N
XLogP3.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one with MolForge

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Related Compounds

1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
3-(2-hydroxyethylamino)benzo[b]phenalen-7-one
CID 12007934
2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
CID 138111169
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
2-[2-(dimethylamino)ethylamino]benzo[g]quinoline-5,10-dione
CID 67868318
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
4-N,10-N-bis[3-(dimethylamino)propyl]-6-methyl-1,7-phenanthroline-4,10-diamine
CID 13133598
4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 16721066
10-[3-(dimethylamino)propylamino]-14-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 163672709
N',N'-dimethyl-N-(2-methylphenyl)propane-1,3-diamine
CID 3021697

Frequently Asked Questions

What is the IUPAC name of 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The IUPAC name of 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 52953208) is 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is CN(C)CCCNc1ccc2c3c(nccc13)-c1ccccc1C2=O.
What is the InChIKey of 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The InChIKey is ZBMIZTIAZBZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-24(2)13-5-11-22-18-9-8-17-19-16(18)10-12-23-20(19)14-6-3-4-7-15(14)21(17)25/h3-4,6-10,12,22H,5,11,13H2,1-2H3.
What are the key properties of 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one has a molecular weight of 331.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 52953208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).