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

C60H64N6O8 — CID 3051733

IUPACbis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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(-c3ccccc3)c(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C28H29N3O.C4H6O6/c2*1-3-29(4-2)18-19-30-24-17-11-16-23-26(21-12-7-5-8-13-21)27(22-14-9-6-10-15-22)31(28(23)24)20-25(30)32;5-1(3(7)8)2(6)4(9)10/h2*5-17H,3-4,18-20H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyXOXFSXNFYVIVGM-CEAXSRTFSA-N
MW997.21 g/mol
LogP9.20
Rot. Bonds17

About bis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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-diphenyl-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 3051733) has the molecular formula C60H64N6O8 and a molecular weight of 997.21 g/mol. Its IUPAC name is bis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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-diphenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID3051733
Molecular FormulaC60H64N6O8
Molecular Weight997.21 g/mol
Exact Mass996.48
IUPAC Namebis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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(-c3ccccc3)c(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3cccc1c32.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C28H29N3O.C4H6O6/c2*1-3-29(4-2)18-19-30-24-17-11-16-23-26(21-12-7-5-8-13-21)27(22-14-9-6-10-15-22)31(28(23)24)20-25(30)32;5-1(3(7)8)2(6)4(9)10/h2*5-17H,3-4,18-20H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKeyXOXFSXNFYVIVGM-CEAXSRTFSA-N
XLogP9.20
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.21
LogP ≤ 59.20
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]-2,3-diphenyl-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-diphenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one);(2R,3R)-2,3-dihydroxybutanedioic acid (CID 3051733) is bis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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-diphenyl-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-diphenyl-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(-c3ccccc3)c(-c3ccccc3)c3cccc1c32.CCN(CC)CCN1C(=O)Cn2c(-c3ccccc3)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]-2,3-diphenyl-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 XOXFSXNFYVIVGM-CEAXSRTFSA-N. The full InChI is InChI=1S/2C28H29N3O.C4H6O6/c2*1-3-29(4-2)18-19-30-24-17-11-16-23-26(21-12-7-5-8-13-21)27(22-14-9-6-10-15-22)31(28(23)24)20-25(30)32;5-1(3(7)8)2(6)4(9)10/h2*5-17H,3-4,18-20H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1.
What are the key properties of bis(9-[2-(diethylamino)ethyl]-2,3-diphenyl-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-diphenyl-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 997.21 g/mol, XLogP of 9.20, 17 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-diphenyl-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 3051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).