(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate

C25H24Cl2N2O2 — CID 3269901

IUPAC(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(Cl)cc2Cl)CCC3(C)C1(C)C
InChIInChI=1S/C25H24Cl2N2O2/c1-13-10-17-18(11-14(13)2)29-21-20(28-17)24(5)8-9-25(21,23(24,3)4)22(30)31-19-7-6-15(26)12-16(19)27/h6-7,10-12H,8-9H2,1-5H3
InChIKeyOCYRHLVGCUTKOR-UHFFFAOYSA-N
MW455.39 g/mol
LogP6.49
Rot. Bonds2

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

(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (PubChem CID 3269901) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
PubChem CID3269901
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Name(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(Cl)cc2Cl)CCC3(C)C1(C)C
InChIInChI=1S/C25H24Cl2N2O2/c1-13-10-17-18(11-14(13)2)29-21-20(28-17)24(5)8-9-25(21,23(24,3)4)22(30)31-19-7-6-15(26)12-16(19)27/h6-7,10-12H,8-9H2,1-5H3
InChIKeyOCYRHLVGCUTKOR-UHFFFAOYSA-N
XLogP6.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate (CID 3269901) is (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-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 (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate is Cc1cc2nc3c(nc2cc1C)C1(C(=O)Oc2ccc(Cl)cc2Cl)CCC3(C)C1(C)C.
What is the InChIKey of (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
The InChIKey is OCYRHLVGCUTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-13-10-17-18(11-14(13)2)29-21-20(28-17)24(5)8-9-25(21,23(24,3)4)22(30)31-19-7-6-15(26)12-16(19)27/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylate?
(2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-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 455.39 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 6,7,12,15,15-pentamethyl-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 3269901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).