2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid

C27H23N5O5 — CID 22100109

IUPAC2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(CNC(=O)NCc5ccccc5)c4)cc3c21
InChIInChI=1S/C27H23N5O5/c33-23(34)16-32-24-21-12-20(8-6-19(21)7-9-22(24)30-25(35)26(32)36)31-11-10-18(15-31)14-29-27(37)28-13-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,30,35)(H,33,34)(H2,28,29,37)
InChIKeyCPQPNSLEGNJGQS-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.72
Rot. Bonds7

About 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid

2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid (PubChem CID 22100109) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid
PubChem CID22100109
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(CNC(=O)NCc5ccccc5)c4)cc3c21
InChIInChI=1S/C27H23N5O5/c33-23(34)16-32-24-21-12-20(8-6-19(21)7-9-22(24)30-25(35)26(32)36)31-11-10-18(15-31)14-29-27(37)28-13-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,30,35)(H,33,34)(H2,28,29,37)
InChIKeyCPQPNSLEGNJGQS-UHFFFAOYSA-N
XLogP2.72
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid (CID 22100109) is 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2ccc3ccc(-n4ccc(CNC(=O)NCc5ccccc5)c4)cc3c21.
What is the InChIKey of 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid?
The InChIKey is CPQPNSLEGNJGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c33-23(34)16-32-24-21-12-20(8-6-19(21)7-9-22(24)30-25(35)26(32)36)31-11-10-18(15-31)14-29-27(37)28-13-17-4-2-1-3-5-17/h1-12,15H,13-14,16H2,(H,30,35)(H,33,34)(H2,28,29,37).
What are the key properties of 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid?
2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid has a molecular weight of 497.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-[(benzylcarbamoylamino)methyl]pyrrol-1-yl]-2,3-dioxo-4H-benzo[h]quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).