methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C24H16N4O5 — CID 11662151

IUPACmethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1
InChIInChI=1S/C24H16N4O5/c1-11(29)25-17-10-19(30)13-7-8-16(27-21(13)23(17)31)22-20-14(9-18(28-22)24(32)33-2)12-5-3-4-6-15(12)26-20/h3-10,26H,1-2H3,(H,25,29)
InChIKeyQWJWGDMKRPEWLH-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.96
Rot. Bonds3

About methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11662151) has the molecular formula C24H16N4O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID11662151
Molecular FormulaC24H16N4O5
Molecular Weight440.42 g/mol
Exact Mass440.11
IUPAC Namemethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1
InChIInChI=1S/C24H16N4O5/c1-11(29)25-17-10-19(30)13-7-8-16(27-21(13)23(17)31)22-20-14(9-18(28-22)24(32)33-2)12-5-3-4-6-15(12)26-20/h3-10,26H,1-2H3,(H,25,29)
InChIKeyQWJWGDMKRPEWLH-UHFFFAOYSA-N
XLogP2.96
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 11662151) is methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1.
What is the InChIKey of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QWJWGDMKRPEWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5/c1-11(29)25-17-10-19(30)13-7-8-16(27-21(13)23(17)31)22-20-14(9-18(28-22)24(32)33-2)12-5-3-4-6-15(12)26-20/h3-10,26H,1-2H3,(H,25,29).
What are the key properties of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 440.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11662151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).