bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid

C44H60N6O8 — CID 3051748

IUPACbis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C20H27N3O.C4H6O6/c2*1-3-21(4-2)12-13-22-18-11-7-9-16-15-8-5-6-10-17(15)23(20(16)18)14-19(22)24;5-1(3(7)8)2(6)4(9)10/h2*7,9,11H,3-6,8,10,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyJILLUYSTHKHYGX-CEAXSRTFSA-N
MW801.00 g/mol
LogP4.29
Rot. Bonds13

About bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid

bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 3051748) has the molecular formula C44H60N6O8 and a molecular weight of 801.00 g/mol. Its IUPAC name is bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3051748
Molecular FormulaC44H60N6O8
Molecular Weight801.00 g/mol
Exact Mass800.45
IUPAC Namebis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C20H27N3O.C4H6O6/c2*1-3-21(4-2)12-13-22-18-11-7-9-16-15-8-5-6-10-17(15)23(20(16)18)14-19(22)24;5-1(3(7)8)2(6)4(9)10/h2*7,9,11H,3-6,8,10,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyJILLUYSTHKHYGX-CEAXSRTFSA-N
XLogP4.29
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.00
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid 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 bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3051748) is bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid is CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCCC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is JILLUYSTHKHYGX-CEAXSRTFSA-N. The full InChI is InChI=1S/2C20H27N3O.C4H6O6/c2*1-3-21(4-2)12-13-22-18-11-7-9-16-15-8-5-6-10-17(15)23(20(16)18)14-19(22)24;5-1(3(7)8)2(6)4(9)10/h2*7,9,11H,3-6,8,10,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1.
What are the key properties of bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 801.00 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 3051748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).