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

C22H22N6O4 — CID 51033364

IUPAC15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N6O4/c1-11-10-26-20(30)18-16(12-4-6-13(7-5-12)28(31)32)17-14(8-22(2,3)9-15(17)29)24-19(18)25-21(26)27(11)23/h4-7,10,16,24H,8-9,23H2,1-3H3
InChIKeyMOSHIHWHLNKPIY-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.63
Rot. Bonds2

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

15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (PubChem CID 51033364) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.

Molecular Properties

Compound Name15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
PubChem CID51033364
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N6O4/c1-11-10-26-20(30)18-16(12-4-6-13(7-5-12)28(31)32)17-14(8-22(2,3)9-15(17)29)24-19(18)25-21(26)27(11)23/h4-7,10,16,24H,8-9,23H2,1-3H3
InChIKeyMOSHIHWHLNKPIY-UHFFFAOYSA-N
XLogP2.63
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[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 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The IUPAC name of 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (CID 51033364) is 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.
What is the SMILES notation for 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The canonical SMILES for 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The InChIKey is MOSHIHWHLNKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-11-10-26-20(30)18-16(12-4-6-13(7-5-12)28(31)32)17-14(8-22(2,3)9-15(17)29)24-19(18)25-21(26)27(11)23/h4-7,10,16,24H,8-9,23H2,1-3H3.
What are the key properties of 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione has a molecular weight of 434.46 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-5,5,14-trimethyl-9-(4-nitrophenyl)-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is sourced from PubChem (CID 51033364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).