4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid

C23H31N3O7 — CID 126477752

IUPAC4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H25N3O.C4H6O6/c1-3-20(4-2)11-12-21-17-10-6-8-15-14-7-5-9-16(14)22(19(15)17)13-18(21)23;5-1(3(7)8)2(6)4(9)10/h6,8,10H,3-5,7,9,11-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFWBNEMAGXOIAKH-UHFFFAOYSA-N
MW461.52 g/mol
LogP0.70
Rot. Bonds8

About 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid

4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid (PubChem CID 126477752) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid
PubChem CID126477752
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H25N3O.C4H6O6/c1-3-20(4-2)11-12-21-17-10-6-8-15-14-7-5-9-16(14)22(19(15)17)13-18(21)23;5-1(3(7)8)2(6)4(9)10/h6,8,10H,3-5,7,9,11-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFWBNEMAGXOIAKH-UHFFFAOYSA-N
XLogP0.70
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid (CID 126477752) is 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid is CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid?
The InChIKey is FWBNEMAGXOIAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C4H6O6/c1-3-20(4-2)11-12-21-17-10-6-8-15-14-7-5-9-16(14)22(19(15)17)13-18(21)23;5-1(3(7)8)2(6)4(9)10/h6,8,10H,3-5,7,9,11-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid?
4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid has a molecular weight of 461.52 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 126477752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).