15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

C20H14N6O5 — CID 135620625

IUPAC15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(O)c([N+](=O)[O-])c1)c1c(c3ccccc3[nH]c1=O)N2
InChIInChI=1S/C20H14N6O5/c21-20-24-17-15(19(29)25-20)13(8-5-6-12(27)11(7-8)26(30)31)14-16(23-17)9-3-1-2-4-10(9)22-18(14)28/h1-7,13,27H,(H,22,28)(H4,21,23,24,25,29)
InChIKeyNPYKNKDJYXFSQT-UHFFFAOYSA-N
MW418.37 g/mol
LogP2.04
Rot. Bonds2

About 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (PubChem CID 135620625) has the molecular formula C20H14N6O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.

Molecular Properties

Compound Name15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
PubChem CID135620625
Molecular FormulaC20H14N6O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC Name15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(O)c([N+](=O)[O-])c1)c1c(c3ccccc3[nH]c1=O)N2
InChIInChI=1S/C20H14N6O5/c21-20-24-17-15(19(29)25-20)13(8-5-6-12(27)11(7-8)26(30)31)14-16(23-17)9-3-1-2-4-10(9)22-18(14)28/h1-7,13,27H,(H,22,28)(H4,21,23,24,25,29)
InChIKeyNPYKNKDJYXFSQT-UHFFFAOYSA-N
XLogP2.04
TPSA180.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The IUPAC name of 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (CID 135620625) is 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.
What is the SMILES notation for 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The canonical SMILES for 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is Nc1nc2c(c(=O)[nH]1)C(c1ccc(O)c([N+](=O)[O-])c1)c1c(c3ccccc3[nH]c1=O)N2.
What is the InChIKey of 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The InChIKey is NPYKNKDJYXFSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O5/c21-20-24-17-15(19(29)25-20)13(8-5-6-12(27)11(7-8)26(30)31)14-16(23-17)9-3-1-2-4-10(9)22-18(14)28/h1-7,13,27H,(H,22,28)(H4,21,23,24,25,29).
What are the key properties of 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione has a molecular weight of 418.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-11-(4-hydroxy-3-nitrophenyl)-8,14,16,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is sourced from PubChem (CID 135620625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).