(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate

C20H16N4O4 — CID 98209677

IUPAC(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2C[C@@H](C1)c1cc3nccnc3cc12
InChIInChI=1S/C20H16N4O4/c25-20(28-15-3-1-14(2-4-15)24(26)27)23-10-12-7-13(11-23)17-9-19-18(8-16(12)17)21-5-6-22-19/h1-6,8-9,12-13H,7,10-11H2/t12-,13-/m0/s1
InChIKeyXRIRHQDUNQALNR-STQMWFEESA-N
MW376.37 g/mol
LogP3.62
Rot. Bonds2

About (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate

(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate (PubChem CID 98209677) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
PubChem CID98209677
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2C[C@@H](C1)c1cc3nccnc3cc12
InChIInChI=1S/C20H16N4O4/c25-20(28-15-3-1-14(2-4-15)24(26)27)23-10-12-7-13(11-23)17-9-19-18(8-16(12)17)21-5-6-22-19/h1-6,8-9,12-13H,7,10-11H2/t12-,13-/m0/s1
InChIKeyXRIRHQDUNQALNR-STQMWFEESA-N
XLogP3.62
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate?
The IUPAC name of (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate (CID 98209677) is (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate?
The canonical SMILES for (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2C[C@@H](C1)c1cc3nccnc3cc12.
What is the InChIKey of (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate?
The InChIKey is XRIRHQDUNQALNR-STQMWFEESA-N. The full InChI is InChI=1S/C20H16N4O4/c25-20(28-15-3-1-14(2-4-15)24(26)27)23-10-12-7-13(11-23)17-9-19-18(8-16(12)17)21-5-6-22-19/h1-6,8-9,12-13H,7,10-11H2/t12-,13-/m0/s1.
What are the key properties of (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate?
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate is sourced from PubChem (CID 98209677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).