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

C23H16N4O4 — CID 10093081

IUPACmethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C23H16N4O4/c1-10-17-11-5-3-4-6-14(11)25-21(17)20(27-18(10)23(30)31-2)15-8-7-12-16(28)9-13(24)22(29)19(12)26-15/h3-9,25H,24H2,1-2H3
InChIKeyLLOJCCZCKAVPOL-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.09
Rot. Bonds2

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

methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10093081) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10093081
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Namemethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C23H16N4O4/c1-10-17-11-5-3-4-6-14(11)25-21(17)20(27-18(10)23(30)31-2)15-8-7-12-16(28)9-13(24)22(29)19(12)26-15/h3-9,25H,24H2,1-2H3
InChIKeyLLOJCCZCKAVPOL-UHFFFAOYSA-N
XLogP3.09
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.09
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-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10093081) is methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=CC3=O)c2[nH]c3ccccc3c2c1C.
What is the InChIKey of methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LLOJCCZCKAVPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c1-10-17-11-5-3-4-6-14(11)25-21(17)20(27-18(10)23(30)31-2)15-8-7-12-16(28)9-13(24)22(29)19(12)26-15/h3-9,25H,24H2,1-2H3.
What are the key properties of methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10093081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).