(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C24H22Cl2N2O2 — CID 3252138

IUPAC(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)cc1
InChIInChI=1S/C24H22Cl2N2O2/c1-13-5-7-14(8-6-13)30-21(29)24-10-9-23(4,22(24,2)3)19-20(24)28-18-12-16(26)15(25)11-17(18)27-19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCMUMHOKHQEIII-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.18
Rot. Bonds2

About (4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

(4-methylphenyl) 6,7-dichloro-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 3252138) has the molecular formula C24H22Cl2N2O2 and a molecular weight of 441.36 g/mol. Its IUPAC name is (4-methylphenyl) 6,7-dichloro-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(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3252138
Molecular FormulaC24H22Cl2N2O2
Molecular Weight441.36 g/mol
Exact Mass440.11
IUPAC Name(4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)cc1
InChIInChI=1S/C24H22Cl2N2O2/c1-13-5-7-14(8-6-13)30-21(29)24-10-9-23(4,22(24,2)3)19-20(24)28-18-12-16(26)15(25)11-17(18)27-19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCMUMHOKHQEIII-UHFFFAOYSA-N
XLogP6.18
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 ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 6,7-dichloro-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 (4-methylphenyl) 6,7-dichloro-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 (4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3252138) is (4-methylphenyl) 6,7-dichloro-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 (4-methylphenyl) 6,7-dichloro-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 (4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is Cc1ccc(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 6,7-dichloro-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 FCMUMHOKHQEIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2/c1-13-5-7-14(8-6-13)30-21(29)24-10-9-23(4,22(24,2)3)19-20(24)28-18-12-16(26)15(25)11-17(18)27-19/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of (4-methylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(4-methylphenyl) 6,7-dichloro-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 441.36 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6,7-dichloro-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 3252138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).