(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate

C25H25N3O4 — CID 5122112

IUPAC(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate
SMILESCC12CCC(c3c(COC(=O)c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c31)C2(C)C
InChIInChI=1S/C25H25N3O4/c1-24(2)19-13-14-25(24,3)22-21(19)20(26-27(22)17-7-5-4-6-8-17)15-32-23(29)16-9-11-18(12-10-16)28(30)31/h4-12,19H,13-15H2,1-3H3
InChIKeyLSVZGDAECPERIW-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.31
Rot. Bonds5

About (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate

(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate (PubChem CID 5122112) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate
PubChem CID5122112
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate
SMILESCC12CCC(c3c(COC(=O)c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c31)C2(C)C
InChIInChI=1S/C25H25N3O4/c1-24(2)19-13-14-25(24,3)22-21(19)20(26-27(22)17-7-5-4-6-8-17)15-32-23(29)16-9-11-18(12-10-16)28(30)31/h4-12,19H,13-15H2,1-3H3
InChIKeyLSVZGDAECPERIW-UHFFFAOYSA-N
XLogP5.31
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate 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 (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate?
The IUPAC name of (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate (CID 5122112) is (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate is CC12CCC(c3c(COC(=O)c4ccc([N+](=O)[O-])cc4)nn(-c4ccccc4)c31)C2(C)C.
What is the InChIKey of (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate?
The InChIKey is LSVZGDAECPERIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-24(2)19-13-14-25(24,3)22-21(19)20(26-27(22)17-7-5-4-6-8-17)15-32-23(29)16-9-11-18(12-10-16)28(30)31/h4-12,19H,13-15H2,1-3H3.
What are the key properties of (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate?
(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate has a molecular weight of 431.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 5122112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).