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

C22H18Cl2N2O2 — CID 18834621

IUPAC(2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccc(Cl)cc1Cl)c1nc3ccccc3nc12
InChIInChI=1S/C22H18Cl2N2O2/c1-21(2)13-9-10-22(21,20(27)28-17-8-7-12(23)11-14(17)24)19-18(13)25-15-5-3-4-6-16(15)26-19/h3-8,11,13H,9-10H2,1-2H3
InChIKeyOZCUNNBRSHGVKG-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.70
Rot. Bonds2

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

(2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 18834621) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 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(2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID18834621
Molecular FormulaC22H18Cl2N2O2
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Name(2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccc(Cl)cc1Cl)c1nc3ccccc3nc12
InChIInChI=1S/C22H18Cl2N2O2/c1-21(2)13-9-10-22(21,20(27)28-17-8-7-12(23)11-14(17)24)19-18(13)25-15-5-3-4-6-16(15)26-19/h3-8,11,13H,9-10H2,1-2H3
InChIKeyOZCUNNBRSHGVKG-UHFFFAOYSA-N
XLogP5.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 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 (2,4-dichlorophenyl) 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 (2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 18834621) is (2,4-dichlorophenyl) 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 (2,4-dichlorophenyl) 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 (2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC1(C)C2CCC1(C(=O)Oc1ccc(Cl)cc1Cl)c1nc3ccccc3nc12.
What is the InChIKey of (2,4-dichlorophenyl) 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 OZCUNNBRSHGVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-21(2)13-9-10-22(21,20(27)28-17-8-7-12(23)11-14(17)24)19-18(13)25-15-5-3-4-6-16(15)26-19/h3-8,11,13H,9-10H2,1-2H3.
What are the key properties of (2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(2,4-dichlorophenyl) 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 413.30 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 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 18834621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).