3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

C21H17N3O4 — CID 6571216

IUPAC3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
SMILESC[C@]12C(=O)N(c3cccc(C(=O)O)c3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H17N3O4/c1-21-17-15(14-7-2-3-8-16(14)22-17)9-10-23(21)20(28)24(19(21)27)13-6-4-5-12(11-13)18(25)26/h2-8,11,22H,9-10H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyKWPKGKJDUAFHJH-NRFANRHFSA-N
MW375.38 g/mol
LogP3.11
Rot. Bonds2

About 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid (PubChem CID 6571216) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
PubChem CID6571216
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
SMILESC[C@]12C(=O)N(c3cccc(C(=O)O)c3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C21H17N3O4/c1-21-17-15(14-7-2-3-8-16(14)22-17)9-10-23(21)20(28)24(19(21)27)13-6-4-5-12(11-13)18(25)26/h2-8,11,22H,9-10H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyKWPKGKJDUAFHJH-NRFANRHFSA-N
XLogP3.11
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid?
The IUPAC name of 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid (CID 6571216) is 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid is C[C@]12C(=O)N(c3cccc(C(=O)O)c3)C(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid?
The InChIKey is KWPKGKJDUAFHJH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-21-17-15(14-7-2-3-8-16(14)22-17)9-10-23(21)20(28)24(19(21)27)13-6-4-5-12(11-13)18(25)26/h2-8,11,22H,9-10H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid?
3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid is sourced from PubChem (CID 6571216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).