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

C25H18N4O5 — CID 3011654

IUPACmethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C25H18N4O5/c1-11-19-13-6-4-5-7-15(13)27-23(19)22(29-20(11)25(33)34-3)16-9-8-14-18(31)10-17(26-12(2)30)24(32)21(14)28-16/h4-10,27H,1-3H3,(H,26,30)
InChIKeyJNJRCOSFPJAESW-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.27
Rot. Bonds3

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

methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 3011654) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID3011654
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Namemethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C25H18N4O5/c1-11-19-13-6-4-5-7-15(13)27-23(19)22(29-20(11)25(33)34-3)16-9-8-14-18(31)10-17(26-12(2)30)24(32)21(14)28-16/h4-10,27H,1-3H3,(H,26,30)
InChIKeyJNJRCOSFPJAESW-UHFFFAOYSA-N
XLogP3.27
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.27
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)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 3011654) is methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)c2[nH]c3ccccc3c2c1C.
What is the InChIKey of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JNJRCOSFPJAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c1-11-19-13-6-4-5-7-15(13)27-23(19)22(29-20(11)25(33)34-3)16-9-8-14-18(31)10-17(26-12(2)30)24(32)21(14)28-16/h4-10,27H,1-3H3,(H,26,30).
What are the key properties of methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 3.27, 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)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 3011654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).