2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid

C26H25N5O5 — CID 22100212

IUPAC2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c2c([nH]c(=O)c1=O)CCC1=C2C=C(n2ccc(CNC(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C26H25N5O5/c32-22(33)15-31-23-20-12-19(8-6-17(20)7-9-21(23)29-24(34)25(31)35)30-11-10-16(14-30)13-27-26(36)28-18-4-2-1-3-5-18/h1-5,10-12,14H,6-9,13,15H2,(H,29,34)(H,32,33)(H2,27,28,36)
InChIKeyRQIDEJAVGYQDLH-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.78
Rot. Bonds6

About 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid

2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid (PubChem CID 22100212) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid
PubChem CID22100212
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c2c([nH]c(=O)c1=O)CCC1=C2C=C(n2ccc(CNC(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C26H25N5O5/c32-22(33)15-31-23-20-12-19(8-6-17(20)7-9-21(23)29-24(34)25(31)35)30-11-10-16(14-30)13-27-26(36)28-18-4-2-1-3-5-18/h1-5,10-12,14H,6-9,13,15H2,(H,29,34)(H,32,33)(H2,27,28,36)
InChIKeyRQIDEJAVGYQDLH-UHFFFAOYSA-N
XLogP2.78
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 5237501
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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid (CID 22100212) is 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid is O=C(O)Cn1c2c([nH]c(=O)c1=O)CCC1=C2C=C(n2ccc(CNC(=O)Nc3ccccc3)c2)CC1.
What is the InChIKey of 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The InChIKey is RQIDEJAVGYQDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c32-22(33)15-31-23-20-12-19(8-6-17(20)7-9-21(23)29-24(34)25(31)35)30-11-10-16(14-30)13-27-26(36)28-18-4-2-1-3-5-18/h1-5,10-12,14H,6-9,13,15H2,(H,29,34)(H,32,33)(H2,27,28,36).
What are the key properties of 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid?
2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid has a molecular weight of 487.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dioxo-9-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-5,6,7,8-tetrahydro-4H-benzo[h]quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).