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

C23H31NO3 — CID 67519229

IUPAC[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCC1
InChIInChI=1S/C23H31NO3/c25-22(16-5-1-2-6-16)27-15-26-18-9-8-17-13-21-19-7-3-4-10-23(19,11-12-24-21)20(17)14-18/h8-9,14,16,19,21,24H,1-7,10-13,15H2/t19-,21+,23+/m0/s1
InChIKeyRHJVMTZOKLNZBJ-XKCSPQBFSA-N
MW369.51 g/mol
LogP4.10
Rot. Bonds4

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

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate (PubChem CID 67519229) has the molecular formula C23H31NO3 and a molecular weight of 369.51 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 cyclopentanecarboxylate.

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 cyclopentanecarboxylate
PubChem CID67519229
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCC1
InChIInChI=1S/C23H31NO3/c25-22(16-5-1-2-6-16)27-15-26-18-9-8-17-13-21-19-7-3-4-10-23(19,11-12-24-21)20(17)14-18/h8-9,14,16,19,21,24H,1-7,10-13,15H2/t19-,21+,23+/m0/s1
InChIKeyRHJVMTZOKLNZBJ-XKCSPQBFSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.10
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 cyclopentanecarboxylate?
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 cyclopentanecarboxylate (CID 67519229) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate.
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 cyclopentanecarboxylate?
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 cyclopentanecarboxylate is O=C(OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C1CCCC1.
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 cyclopentanecarboxylate?
The InChIKey is RHJVMTZOKLNZBJ-XKCSPQBFSA-N. The full InChI is InChI=1S/C23H31NO3/c25-22(16-5-1-2-6-16)27-15-26-18-9-8-17-13-21-19-7-3-4-10-23(19,11-12-24-21)20(17)14-18/h8-9,14,16,19,21,24H,1-7,10-13,15H2/t19-,21+,23+/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 cyclopentanecarboxylate?
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate has a molecular weight of 369.51 g/mol, XLogP of 4.10, 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 cyclopentanecarboxylate is sourced from PubChem (CID 67519229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).