1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C19H17NO5 — CID 71214265

IUPAC1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4ccccc4CC3CC2CC1=O
InChIInChI=1S/C19H17NO5/c20-19(25)15-12(21)7-10-6-9-5-8-3-1-2-4-11(8)16(22)13(9)17(23)14(10)18(15)24/h1-4,9-10,14,22,24H,5-7H2,(H2,20,25)
InChIKeyAJOTYJDMGACMTI-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.60
Rot. Bonds1

About 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 71214265) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID71214265
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4ccccc4CC3CC2CC1=O
InChIInChI=1S/C19H17NO5/c20-19(25)15-12(21)7-10-6-9-5-8-3-1-2-4-11(8)16(22)13(9)17(23)14(10)18(15)24/h1-4,9-10,14,22,24H,5-7H2,(H2,20,25)
InChIKeyAJOTYJDMGACMTI-UHFFFAOYSA-N
XLogP1.60
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 71214265) is 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2C(=O)C3=C(O)c4ccccc4CC3CC2CC1=O.
What is the InChIKey of 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is AJOTYJDMGACMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c20-19(25)15-12(21)7-10-6-9-5-8-3-1-2-4-11(8)16(22)13(9)17(23)14(10)18(15)24/h1-4,9-10,14,22,24H,5-7H2,(H2,20,25).
What are the key properties of 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 71214265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).