4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid

C20H16N4O4 — CID 135774085

IUPAC4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O
InChIInChI=1S/C20H16N4O4/c25-16(6-7-17(26)27)22-12-8-13-18-14(10-21-24-20(13)28)19(23-15(18)9-12)11-4-2-1-3-5-11/h1-5,8-10,23H,6-7H2,(H,22,25)(H,24,28)(H,26,27)
InChIKeyVPPCLBGBKMSLGO-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.72
Rot. Bonds5

About 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid

4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid (PubChem CID 135774085) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid
PubChem CID135774085
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O
InChIInChI=1S/C20H16N4O4/c25-16(6-7-17(26)27)22-12-8-13-18-14(10-21-24-20(13)28)19(23-15(18)9-12)11-4-2-1-3-5-11/h1-5,8-10,23H,6-7H2,(H,22,25)(H,24,28)(H,26,27)
InChIKeyVPPCLBGBKMSLGO-UHFFFAOYSA-N
XLogP2.72
TPSA123.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid (CID 135774085) is 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid is O=C(O)CCC(=O)Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.
What is the InChIKey of 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid?
The InChIKey is VPPCLBGBKMSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-16(6-7-17(26)27)22-12-8-13-18-14(10-21-24-20(13)28)19(23-15(18)9-12)11-4-2-1-3-5-11/h1-5,8-10,23H,6-7H2,(H,22,25)(H,24,28)(H,26,27).
What are the key properties of 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid?
4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid has a molecular weight of 376.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid is sourced from PubChem (CID 135774085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).