9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid

C22H31N3O7 — CID 661288

IUPAC9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H25N3O.C4H6O6/c1-5-19(6-2)10-11-20-16-9-7-8-15-13(3)14(4)21(18(15)16)12-17(20)22;5-1(3(7)8)2(6)4(9)10/h7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKPWMBORHDBEBEE-UHFFFAOYSA-N
MW449.50 g/mol
LogP0.82
Rot. Bonds8

About 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid

9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid (PubChem CID 661288) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid
PubChem CID661288
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H25N3O.C4H6O6/c1-5-19(6-2)10-11-20-16-9-7-8-15-13(3)14(4)21(18(15)16)12-17(20)22;5-1(3(7)8)2(6)4(9)10/h7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKPWMBORHDBEBEE-UHFFFAOYSA-N
XLogP0.82
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

Camptothecin Sodium
CID 23705698
(2s)-2-Hydroxy-2-[8-(Hydroxymethyl)-9-Oxo-9,11-Dihydroindolizino[1,2-B]quinolin-7-Yl]butanoic Acid
CID 462146
ethyl 4-(2-(2,3-dimethyl-1H-indol-1-yl)-2-oxoethyl)piperazine-1-carboxylate oxalate
CID 666627
C20H17N2NaO5
CID 18336742
21, monosodium salt 20(S)-Camptothecin sodium salt
CID 54600009
Sodium (R)-2-hydroxy-2-(8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl)butanoate
CID 23667303
CID 6367300
CID 6367300
3H-Pyrazino(3,2,1-jk)carbazole-3-acetic acid, 1,2,7,8,9,10-hexahydro-2-oxo-, methyl ester
CID 3051725
1H,7H-Cyclopenta(4,5)pyrrolo(1,2,3-de)quinoxalin-2(3H)-one, 8,9-dihydro-3-(2-(diethylamino)ethyl)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1), hydrate
CID 3051728
1H-Pyrrolo(1,2,3-de)quinoxalin-2(3H)-one, 1-(2-(diethylamino)ethyl)-5,6-dimethyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1)
CID 3051731
1H-Pyrrolo(1,2,3-de)quinoxalin-2(3H)-one, 1-(2-(diethylamino)ethyl)-5,6-diphenyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1)
CID 3051733
1H-Pyrazino(3,2,1-jk)carbazol-2(3H)-one, 7,8,9,10-tetrahydro-3-(2-(diethylamino)ethyl)-, (R-(R*,R*))-2,3-dihydroxybutanedioate(2:1), hydrate
CID 3051748

Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid (CID 661288) is 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid is CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid?
The InChIKey is KPWMBORHDBEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.C4H6O6/c1-5-19(6-2)10-11-20-16-9-7-8-15-13(3)14(4)21(18(15)16)12-17(20)22;5-1(3(7)8)2(6)4(9)10/h7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid?
9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid has a molecular weight of 449.50 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 661288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).