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

C20H25NO4 — CID 70606417

IUPAC[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1(OC(C)=O)[C@@H](C2)NCC3
InChIInChI=1S/C20H25NO4/c1-13(22)24-16-6-5-15-11-18-20(25-14(2)23)8-4-3-7-19(20,9-10-21-18)17(15)12-16/h5-6,12,18,21H,3-4,7-11H2,1-2H3/t18-,19+,20?/m1/s1
InChIKeyPQAGRMMHQGMMKZ-LFPSWIHMSA-N
MW343.42 g/mol
LogP2.64
Rot. Bonds2

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

[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate (PubChem CID 70606417) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate.

Molecular Properties

Compound Name[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
PubChem CID70606417
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1(OC(C)=O)[C@@H](C2)NCC3
InChIInChI=1S/C20H25NO4/c1-13(22)24-16-6-5-15-11-18-20(25-14(2)23)8-4-3-7-19(20,9-10-21-18)17(15)12-16/h5-6,12,18,21H,3-4,7-11H2,1-2H3/t18-,19+,20?/m1/s1
InChIKeyPQAGRMMHQGMMKZ-LFPSWIHMSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The IUPAC name of [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate (CID 70606417) is [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate.
What is the SMILES notation for [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The canonical SMILES for [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate is CC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1(OC(C)=O)[C@@H](C2)NCC3.
What is the InChIKey of [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The InChIKey is PQAGRMMHQGMMKZ-LFPSWIHMSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(22)24-16-6-5-15-11-18-20(25-14(2)23)8-4-3-7-19(20,9-10-21-18)17(15)12-16/h5-6,12,18,21H,3-4,7-11H2,1-2H3/t18-,19+,20?/m1/s1.
What are the key properties of [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
[(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate has a molecular weight of 343.42 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-10-acetyloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate is sourced from PubChem (CID 70606417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).