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

C42H56N6O8 — CID 3051728

IUPACbis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C19H25N3O.C4H6O6/c2*1-3-20(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/h2*6,8,10H,3-5,7,9,11-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyKTJZFIVUGFSBNQ-CEAXSRTFSA-N
MW772.94 g/mol
LogP3.51
Rot. Bonds13

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

bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 3051728) has the molecular formula C42H56N6O8 and a molecular weight of 772.94 g/mol. Its IUPAC name is bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3051728
Molecular FormulaC42H56N6O8
Molecular Weight772.94 g/mol
Exact Mass772.42
IUPAC Namebis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C19H25N3O.C4H6O6/c2*1-3-20(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/h2*6,8,10H,3-5,7,9,11-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyKTJZFIVUGFSBNQ-CEAXSRTFSA-N
XLogP3.51
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.94
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3051728) is bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid is CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.CCN(CC)CCN1C(=O)Cn2c3c(c4cccc1c42)CCC3.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[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is KTJZFIVUGFSBNQ-CEAXSRTFSA-N. The full InChI is InChI=1S/2C19H25N3O.C4H6O6/c2*1-3-20(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/h2*6,8,10H,3-5,7,9,11-13H2,1-2H3;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[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
bis(4-[2-(diethylamino)ethyl]-1,4-diazatetracyclo[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 772.94 g/mol, XLogP of 3.51, 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[7.5.1.05,15.010,14]pentadeca-5,7,9(15),10(14)-tetraen-3-one);(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 3051728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).