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

C50H60N6O8 — CID 3051810

IUPACbis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(-c3ccccc3)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C23H27N3O.C4H6O6/c2*1-4-24(5-2)14-15-25-20-13-9-12-19-22(18-10-7-6-8-11-18)17(3)26(23(19)20)16-21(25)27;5-1(3(7)8)2(6)4(9)10/h2*6-13H,4-5,14-16H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyIHUZQGIQZATSRT-CEAXSRTFSA-N
MW873.06 g/mol
LogP6.49
Rot. Bonds15

About bis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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-methyl-3-phenyl-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 3051810) has the molecular formula C50H60N6O8 and a molecular weight of 873.06 g/mol. Its IUPAC name is bis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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-methyl-3-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3051810
Molecular FormulaC50H60N6O8
Molecular Weight873.06 g/mol
Exact Mass872.45
IUPAC Namebis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(-c3ccccc3)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C23H27N3O.C4H6O6/c2*1-4-24(5-2)14-15-25-20-13-9-12-19-22(18-10-7-6-8-11-18)17(3)26(23(19)20)16-21(25)27;5-1(3(7)8)2(6)4(9)10/h2*6-13H,4-5,14-16H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyIHUZQGIQZATSRT-CEAXSRTFSA-N
XLogP6.49
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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-methyl-3-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3051810) is bis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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-methyl-3-phenyl-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-methyl-3-phenyl-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(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(C)c(-c3ccccc3)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis(9-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-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 IHUZQGIQZATSRT-CEAXSRTFSA-N. The full InChI is InChI=1S/2C23H27N3O.C4H6O6/c2*1-4-24(5-2)14-15-25-20-13-9-12-19-22(18-10-7-6-8-11-18)17(3)26(23(19)20)16-21(25)27;5-1(3(7)8)2(6)4(9)10/h2*6-13H,4-5,14-16H2,1-3H3;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-methyl-3-phenyl-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-methyl-3-phenyl-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 873.06 g/mol, XLogP of 6.49, 15 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-methyl-3-phenyl-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 3051810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).