2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate

C22H25Cl3N2O2 — CID 10939405

IUPAC2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C(=O)OCC(Cl)(Cl)Cl)[C@H]4CC1)[C@@H]32
InChIInChI=1S/C22H25Cl3N2O2/c1-2-20-9-5-12-26-13-11-21(18(20)26)15-6-3-4-7-16(15)27(17(21)8-10-20)19(28)29-14-22(23,24)25/h3-7,9,17-18H,2,8,10-14H2,1H3/t17-,18-,20-,21-/m0/s1
InChIKeyNZSOCOMVNCYBGY-QIJZPMMNSA-N
MW455.81 g/mol
LogP5.45
Rot. Bonds2

About 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate

2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate (PubChem CID 10939405) has the molecular formula C22H25Cl3N2O2 and a molecular weight of 455.81 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate
PubChem CID10939405
Molecular FormulaC22H25Cl3N2O2
Molecular Weight455.81 g/mol
Exact Mass454.10
IUPAC Name2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C(=O)OCC(Cl)(Cl)Cl)[C@H]4CC1)[C@@H]32
InChIInChI=1S/C22H25Cl3N2O2/c1-2-20-9-5-12-26-13-11-21(18(20)26)15-6-3-4-7-16(15)27(17(21)8-10-20)19(28)29-14-22(23,24)25/h3-7,9,17-18H,2,8,10-14H2,1H3/t17-,18-,20-,21-/m0/s1
InChIKeyNZSOCOMVNCYBGY-QIJZPMMNSA-N
XLogP5.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate (CID 10939405) is 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C(=O)OCC(Cl)(Cl)Cl)[C@H]4CC1)[C@@H]32.
What is the InChIKey of 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate?
The InChIKey is NZSOCOMVNCYBGY-QIJZPMMNSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2/c1-2-20-9-5-12-26-13-11-21(18(20)26)15-6-3-4-7-16(15)27(17(21)8-10-20)19(28)29-14-22(23,24)25/h3-7,9,17-18H,2,8,10-14H2,1H3/t17-,18-,20-,21-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate?
2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate has a molecular weight of 455.81 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate is sourced from PubChem (CID 10939405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).