(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C24H22Cl2N2O2 — CID 18834661

IUPAC(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1
InChIInChI=1S/C24H22Cl2N2O2/c1-12-7-13(2)9-14(8-12)30-22(29)24-6-5-15(23(24,3)4)20-21(24)28-19-11-17(26)16(25)10-18(19)27-20/h7-11,15H,5-6H2,1-4H3
InChIKeyOQGSRCYKFPQMEP-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.31
Rot. Bonds2

About (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 18834661) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID18834661
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1
InChIInChI=1S/C24H22Cl2N2O2/c1-12-7-13(2)9-14(8-12)30-22(29)24-6-5-15(23(24,3)4)20-21(24)28-19-11-17(26)16(25)10-18(19)27-20/h7-11,15H,5-6H2,1-4H3
InChIKeyOQGSRCYKFPQMEP-UHFFFAOYSA-N
XLogP6.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-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 (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 18834661) is (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-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 (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is Cc1cc(C)cc(OC(=O)C23CCC(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is OQGSRCYKFPQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-12-7-13(2)9-14(8-12)30-22(29)24-6-5-15(23(24,3)4)20-21(24)28-19-11-17(26)16(25)10-18(19)27-20/h7-11,15H,5-6H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 441.36 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 18834661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).