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

C40H56N6O8 — CID 3051731

IUPACbis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C18H25N3O.C4H6O6/c2*1-5-19(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/h2*7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyZAMHSVVJRKRBGO-CEAXSRTFSA-N
MW748.92 g/mol
LogP3.77
Rot. Bonds13

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

bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 3051731) has the molecular formula C40H56N6O8 and a molecular weight of 748.92 g/mol. Its IUPAC name is bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3051731
Molecular FormulaC40H56N6O8
Molecular Weight748.92 g/mol
Exact Mass748.42
IUPAC Namebis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C18H25N3O.C4H6O6/c2*1-5-19(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/h2*7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyZAMHSVVJRKRBGO-CEAXSRTFSA-N
XLogP3.77
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.92
LogP ≤ 53.77
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(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3051731) is bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid is CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is ZAMHSVVJRKRBGO-CEAXSRTFSA-N. The full InChI is InChI=1S/2C18H25N3O.C4H6O6/c2*1-5-19(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/h2*7-9H,5-6,10-12H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1.
What are the key properties of bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid?
bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 748.92 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-[2-(diethylamino)ethyl]-2,3-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 3051731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).