2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one

C22H29N3O7 — CID 126477710

IUPAC2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one
SMILESCN(C)Cc1ccc2c3c1c1c(n3CC(=O)N2C)CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H23N3O.C4H6O6/c1-19(2)10-12-8-9-15-18-17(12)13-6-4-5-7-14(13)21(18)11-16(22)20(15)3;5-1(3(7)8)2(6)4(9)10/h8-9H,4-7,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPMMPMVJENJJADJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.44
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one

2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one (PubChem CID 126477710) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one
PubChem CID126477710
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one
SMILESCN(C)Cc1ccc2c3c1c1c(n3CC(=O)N2C)CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H23N3O.C4H6O6/c1-19(2)10-12-8-9-15-18-17(12)13-6-4-5-7-14(13)21(18)11-16(22)20(15)3;5-1(3(7)8)2(6)4(9)10/h8-9H,4-7,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPMMPMVJENJJADJ-UHFFFAOYSA-N
XLogP0.44
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one?
The IUPAC name of 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one (CID 126477710) is 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one is CN(C)Cc1ccc2c3c1c1c(n3CC(=O)N2C)CCCC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one?
The InChIKey is PMMPMVJENJJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C4H6O6/c1-19(2)10-12-8-9-15-18-17(12)13-6-4-5-7-14(13)21(18)11-16(22)20(15)3;5-1(3(7)8)2(6)4(9)10/h8-9H,4-7,10-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one?
2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one has a molecular weight of 447.49 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;8-[(dimethylamino)methyl]-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-3-one is sourced from PubChem (CID 126477710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).