[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate

C21H27NO3 — CID 67519263

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CC1
InChIInChI=1S/C21H27NO3/c23-20(14-4-5-14)25-13-24-16-7-6-15-11-19-17-3-1-2-8-21(17,9-10-22-19)18(15)12-16/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,21+/m0/s1
InChIKeyBAWNPGTZXQRQCO-FBBABVLZSA-N
MW341.45 g/mol
LogP3.32
Rot. Bonds4

About [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate (PubChem CID 67519263) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
PubChem CID67519263
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CC1
InChIInChI=1S/C21H27NO3/c23-20(14-4-5-14)25-13-24-16-7-6-15-11-19-17-3-1-2-8-21(17,9-10-22-19)18(15)12-16/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,21+/m0/s1
InChIKeyBAWNPGTZXQRQCO-FBBABVLZSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate?
The IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate (CID 67519263) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate.
What is the SMILES notation for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate?
The canonical SMILES for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate is O=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CC1.
What is the InChIKey of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate?
The InChIKey is BAWNPGTZXQRQCO-FBBABVLZSA-N. The full InChI is InChI=1S/C21H27NO3/c23-20(14-4-5-14)25-13-24-16-7-6-15-11-19-17-3-1-2-8-21(17,9-10-22-19)18(15)12-16/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,21+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate is sourced from PubChem (CID 67519263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).