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

C27H24N6O4 — CID 51031175

IUPAC15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3n(N)c(-c4ccccc4)cn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N6O4/c1-27(2)12-18-22(20(34)13-27)21(16-8-10-17(11-9-16)33(36)37)23-24(29-18)30-26-31(25(23)35)14-19(32(26)28)15-6-4-3-5-7-15/h3-11,14,21,29H,12-13,28H2,1-2H3
InChIKeyFSSFJLMLYQNTAA-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.99
Rot. Bonds3

About 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-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 51031175) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
PubChem CID51031175
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3n(N)c(-c4ccccc4)cn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N6O4/c1-27(2)12-18-22(20(34)13-27)21(16-8-10-17(11-9-16)33(36)37)23-24(29-18)30-26-31(25(23)35)14-19(32(26)28)15-6-4-3-5-7-15/h3-11,14,21,29H,12-13,28H2,1-2H3
InChIKeyFSSFJLMLYQNTAA-UHFFFAOYSA-N
XLogP3.99
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.99
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-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (CID 51031175) is 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-2,12,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc3n(N)c(-c4ccccc4)cn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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 FSSFJLMLYQNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-27(2)12-18-22(20(34)13-27)21(16-8-10-17(11-9-16)33(36)37)23-24(29-18)30-26-31(25(23)35)14-19(32(26)28)15-6-4-3-5-7-15/h3-11,14,21,29H,12-13,28H2,1-2H3.
What are the key properties of 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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-dimethyl-9-(4-nitrophenyl)-14-phenyl-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 496.53 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-5,5-dimethyl-9-(4-nitrophenyl)-14-phenyl-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 51031175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).