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

C17H21NO7 — CID 87850473

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@H](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)/t;1-,2-/m.1/s1
InChIKeyDYEUNECVAGBLPT-LREBCSMRSA-N
MW351.36 g/mol
LogP-2.03
Rot. Bonds3

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

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 87850473) 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;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID87850473
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(O)[C@H](O)[C@@H](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)/t;1-,2-/m.1/s1
InChIKeyDYEUNECVAGBLPT-LREBCSMRSA-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;(2R,3R)-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

Related Compounds

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;but-2-enedioic acid
CID 173102725
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87539525
3,4,4a,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-1-one
CID 87803600
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
(2R,3R)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3-diphenylpiperazine
CID 11710810
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937
bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
(2S,3S)-2,3-dihydroxybutanedioic acid;quinoxaline
CID 175728573
2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate
CID 173400053
(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 158123957
N-(2,4-dimethylpiperidin-3-yl)-3-hydroxy-3-phenylpropanamide
CID 126830588
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 87850473) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(O)[C@H](O)[C@@H](O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is DYEUNECVAGBLPT-LREBCSMRSA-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)/t;1-,2-/m.1/s1.
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(2R,3R)-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;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 87850473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).