[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C27H32BrN3O2 — CID 6288575

IUPAC[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C/C1=N\OC(=O)C13CCC(C)(c4nc5ccccc5nc41)C3(C)C)C2(C)CBr
InChIInChI=1S/C27H32BrN3O2/c1-23(2)25(4)12-13-27(23,21-20(25)29-17-8-6-7-9-18(17)30-21)22(32)33-31-19-14-16-10-11-24(19,3)26(16,5)15-28/h6-9,16H,10-15H2,1-5H3/b31-19+
InChIKeyBTSWPNDUQCNJHX-ZCTHSVRISA-N
MW510.48 g/mol
LogP6.08
Rot. Bonds3

About [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 6288575) has the molecular formula C27H32BrN3O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID6288575
Molecular FormulaC27H32BrN3O2
Molecular Weight510.48 g/mol
Exact Mass509.17
IUPAC Name[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C/C1=N\OC(=O)C13CCC(C)(c4nc5ccccc5nc41)C3(C)C)C2(C)CBr
InChIInChI=1S/C27H32BrN3O2/c1-23(2)25(4)12-13-27(23,21-20(25)29-17-8-6-7-9-18(17)30-21)22(32)33-31-19-14-16-10-11-24(19,3)26(16,5)15-28/h6-9,16H,10-15H2,1-5H3/b31-19+
InChIKeyBTSWPNDUQCNJHX-ZCTHSVRISA-N
XLogP6.08
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 6288575) is [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC12CCC(C/C1=N\OC(=O)C13CCC(C)(c4nc5ccccc5nc41)C3(C)C)C2(C)CBr.
What is the InChIKey of [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is BTSWPNDUQCNJHX-ZCTHSVRISA-N. The full InChI is InChI=1S/C27H32BrN3O2/c1-23(2)25(4)12-13-27(23,21-20(25)29-17-8-6-7-9-18(17)30-21)22(32)33-31-19-14-16-10-11-24(19,3)26(16,5)15-28/h6-9,16H,10-15H2,1-5H3/b31-19+.
What are the key properties of [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
[(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 510.48 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 6288575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).