tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate

C24H34N2O2 — CID 71469839

IUPACtert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate
SMILESCC[C@@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)OC(C)(C)C)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C24H34N2O2/c1-5-23-12-8-15-25-16-14-24(20(23)25)17-9-6-7-10-18(17)26(19(24)11-13-23)21(27)28-22(2,3)4/h6-7,9-10,19-20H,5,8,11-16H2,1-4H3/t19-,20-,23-,24-/m1/s1
InChIKeyZYIDQDQDGMTTCI-FAYOUJPWSA-N
MW382.55 g/mol
LogP5.11
Rot. Bonds1

About tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate

tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate (PubChem CID 71469839) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate
PubChem CID71469839
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Nametert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate
SMILESCC[C@@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)OC(C)(C)C)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C24H34N2O2/c1-5-23-12-8-15-25-16-14-24(20(23)25)17-9-6-7-10-18(17)26(19(24)11-13-23)21(27)28-22(2,3)4/h6-7,9-10,19-20H,5,8,11-16H2,1-4H3/t19-,20-,23-,24-/m1/s1
InChIKeyZYIDQDQDGMTTCI-FAYOUJPWSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate?
The IUPAC name of tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate (CID 71469839) is tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate is CC[C@@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)OC(C)(C)C)[C@@H]4CC1)[C@H]32.
What is the InChIKey of tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate?
The InChIKey is ZYIDQDQDGMTTCI-FAYOUJPWSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-5-23-12-8-15-25-16-14-24(20(23)25)17-9-6-7-10-18(17)26(19(24)11-13-23)21(27)28-22(2,3)4/h6-7,9-10,19-20H,5,8,11-16H2,1-4H3/t19-,20-,23-,24-/m1/s1.
What are the key properties of tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate?
tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 71469839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).