5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione

C21H20N6O4 — CID 51033363

IUPAC5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCc1n[nH]c2nc3c(c(=O)n12)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C21H20N6O4/c1-10-24-25-20-23-18-17(19(29)26(10)20)15(11-4-6-12(7-5-11)27(30)31)16-13(22-18)8-21(2,3)9-14(16)28/h4-7,15,22H,8-9H2,1-3H3,(H,23,25)
InChIKeyUCYCLZUYOQPMLV-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.83
Rot. Bonds2

About 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione

5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (PubChem CID 51033363) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.

Molecular Properties

Compound Name5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
PubChem CID51033363
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCc1n[nH]c2nc3c(c(=O)n12)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N3
InChIInChI=1S/C21H20N6O4/c1-10-24-25-20-23-18-17(19(29)26(10)20)15(11-4-6-12(7-5-11)27(30)31)16-13(22-18)8-21(2,3)9-14(16)28/h4-7,15,22H,8-9H2,1-3H3,(H,23,25)
InChIKeyUCYCLZUYOQPMLV-UHFFFAOYSA-N
XLogP2.83
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
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 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The IUPAC name of 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (CID 51033363) is 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.
What is the SMILES notation for 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The canonical SMILES for 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is Cc1n[nH]c2nc3c(c(=O)n12)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N3.
What is the InChIKey of 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The InChIKey is UCYCLZUYOQPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-10-24-25-20-23-18-17(19(29)26(10)20)15(11-4-6-12(7-5-11)27(30)31)16-13(22-18)8-21(2,3)9-14(16)28/h4-7,15,22H,8-9H2,1-3H3,(H,23,25).
What are the key properties of 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione has a molecular weight of 420.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,13-trimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is sourced from PubChem (CID 51033363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).