1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid

C17H21NO7 — CID 173173062

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H6O6/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-1(3(7)8)2(6)4(9)10/h1-4,8,10,13-15H,5-7H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDYEUNECVAGBLPT-UHFFFAOYSA-N
MW351.36 g/mol
LogP-2.03
Rot. Bonds3

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid (PubChem CID 173173062) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid
PubChem CID173173062
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H6O6/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-1(3(7)8)2(6)4(9)10/h1-4,8,10,13-15H,5-7H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDYEUNECVAGBLPT-UHFFFAOYSA-N
XLogP-2.03
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid (CID 173173062) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid?
The InChIKey is DYEUNECVAGBLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C4H6O6/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-1(3(7)8)2(6)4(9)10/h1-4,8,10,13-15H,5-7H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid has a molecular weight of 351.36 g/mol, XLogP of -2.03, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173173062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).