methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate

C20H17NO5 — CID 10545864

IUPACmethyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H17NO5/c1-26-18(23)8-4-7-17(22)21-12-9-10-15-16(11-12)13-5-2-3-6-14(13)19(24)20(15)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)
InChIKeyPJJXXIKXRGBYLU-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.01
Rot. Bonds5

About methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate

methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate (PubChem CID 10545864) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate
PubChem CID10545864
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H17NO5/c1-26-18(23)8-4-7-17(22)21-12-9-10-15-16(11-12)13-5-2-3-6-14(13)19(24)20(15)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)
InChIKeyPJJXXIKXRGBYLU-UHFFFAOYSA-N
XLogP3.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate (CID 10545864) is methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate?
The InChIKey is PJJXXIKXRGBYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-26-18(23)8-4-7-17(22)21-12-9-10-15-16(11-12)13-5-2-3-6-14(13)19(24)20(15)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22).
What are the key properties of methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate?
methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate has a molecular weight of 351.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 10545864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).