naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

C27H23N3O4 — CID 5170687

About naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (PubChem CID 5170687) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.

Molecular Properties

• Compound Name: naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
• PubChem CID: 5170687
• Molecular Formula: C27H23N3O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.17
• IUPAC Name: naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
• SMILES: CC12CCC(C(=O)Oc3ccc4ccccc4c3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C27H23N3O4/c1-25(2)26(3)12-13-27(25,24(31)34-19-10-8-16-6-4-5-7-17(16)14-19)23-22(26)28-20-11-9-18(30(32)33)15-21(20)29-23/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: DZBBKZOZFZIPIN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 95.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?

The IUPAC name of naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (CID 5170687) is naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.

What is the SMILES notation for naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?

The canonical SMILES for naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is CC12CCC(C(=O)Oc3ccc4ccccc4c3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

What is the InChIKey of naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?

The InChIKey is DZBBKZOZFZIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-25(2)26(3)12-13-27(25,24(31)34-19-10-8-16-6-4-5-7-17(16)14-19)23-22(26)28-20-11-9-18(30(32)33)15-21(20)29-23/h4-11,14-15H,12-13H2,1-3H3.

What are the key properties of naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?

naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is sourced from PubChem (CID 5170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).