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

C17H21NO6 — CID 87851660

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-2(4(8)9)1-3(6)7/h1-4,8,10,13-15H,5-7H2;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyAIUOYWCFAOZGJQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP-1.00
Rot. Bonds3

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

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid (PubChem CID 87851660) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid
PubChem CID87851660
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-2(4(8)9)1-3(6)7/h1-4,8,10,13-15H,5-7H2;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyAIUOYWCFAOZGJQ-UHFFFAOYSA-N
XLogP-1.00
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid (CID 87851660) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid is O=C(O)CC(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid?
The InChIKey is AIUOYWCFAOZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C4H6O5/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-2(4(8)9)1-3(6)7/h1-4,8,10,13-15H,5-7H2;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxybutanedioic acid has a molecular weight of 335.36 g/mol, XLogP of -1.00, 3 rotatable bonds, 5 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-hydroxybutanedioic acid is sourced from PubChem (CID 87851660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).