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

C28H27N3O2 — CID 163672709

IUPAC10-[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
SMILESCN(C)CCCNc1ccc2c3c1C(=O)c1ccccc1-c3c(-c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H27N3O2/c1-30(2)17-9-16-29-21-14-15-22-26-24(19-12-7-8-13-20(19)27(32)25(21)26)23(28(33)31(22)3)18-10-5-4-6-11-18/h4-8,10-15,29H,9,16-17H2,1-3H3
InChIKeyJDYLGXFTAYSWBH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 163672709) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID163672709
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name10-[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
SMILESCN(C)CCCNc1ccc2c3c1C(=O)c1ccccc1-c3c(-c1ccccc1)c(=O)n2C
InChIInChI=1S/C28H27N3O2/c1-30(2)17-9-16-29-21-14-15-22-26-24(19-12-7-8-13-20(19)27(32)25(21)26)23(28(33)31(22)3)18-10-5-4-6-11-18/h4-8,10-15,29H,9,16-17H2,1-3H3
InChIKeyJDYLGXFTAYSWBH-UHFFFAOYSA-N
XLogP4.78
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
10-(6-aminohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 123987145
4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 16721066
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
CID 138111169
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
10-[3-(2-hydroxyethylamino)propylamino]-12-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 11487831
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
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCCNc1ccc2c3c1C(=O)c1ccccc1-c3c(-c1ccccc1)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is JDYLGXFTAYSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-30(2)17-9-16-29-21-14-15-22-26-24(19-12-7-8-13-20(19)27(32)25(21)26)23(28(33)31(22)3)18-10-5-4-6-11-18/h4-8,10-15,29H,9,16-17H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 437.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163672709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).