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

C18H21NO6 — CID 87539411

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C5H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;6-3(5(9)10)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H2,(H,7,8)(H,9,10)
InChIKeyNMSPUKIWTJLSNA-UHFFFAOYSA-N
MW347.37 g/mol
LogP-0.40
Rot. Bonds4

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

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (PubChem CID 87539411) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
PubChem CID87539411
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C5H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;6-3(5(9)10)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H2,(H,7,8)(H,9,10)
InChIKeyNMSPUKIWTJLSNA-UHFFFAOYSA-N
XLogP-0.40
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (CID 87539411) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is O=C(O)CCC(=O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
The InChIKey is NMSPUKIWTJLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C5H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;6-3(5(9)10)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H2,(H,7,8)(H,9,10).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid has a molecular weight of 347.37 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is sourced from PubChem (CID 87539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).