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

C21H27NO3 — CID 70603833

IUPAC[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(OC(=O)C1CC1)[C@@H](C2)NCC3
InChIInChI=1S/C21H27NO3/c1-24-16-7-6-15-12-18-21(25-19(23)14-4-5-14)9-3-2-8-20(21,10-11-22-18)17(15)13-16/h6-7,13-14,18,22H,2-5,8-12H2,1H3/t18-,20+,21?/m1/s1
InChIKeyWQCJIUMMMRXMDM-LGWYJFNUSA-N
MW341.45 g/mol
LogP3.12
Rot. Bonds3

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

[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate (PubChem CID 70603833) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
PubChem CID70603833
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
SMILESCOc1ccc2c(c1)[C@@]13CCCCC1(OC(=O)C1CC1)[C@@H](C2)NCC3
InChIInChI=1S/C21H27NO3/c1-24-16-7-6-15-12-18-21(25-19(23)14-4-5-14)9-3-2-8-20(21,10-11-22-18)17(15)13-16/h6-7,13-14,18,22H,2-5,8-12H2,1H3/t18-,20+,21?/m1/s1
InChIKeyWQCJIUMMMRXMDM-LGWYJFNUSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate?
The IUPAC name of [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate (CID 70603833) is [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate?
The canonical SMILES for [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate is COc1ccc2c(c1)[C@@]13CCCCC1(OC(=O)C1CC1)[C@@H](C2)NCC3.
What is the InChIKey of [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate?
The InChIKey is WQCJIUMMMRXMDM-LGWYJFNUSA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-16-7-6-15-12-18-21(25-19(23)14-4-5-14)9-3-2-8-20(21,10-11-22-18)17(15)13-16/h6-7,13-14,18,22H,2-5,8-12H2,1H3/t18-,20+,21?/m1/s1.
What are the key properties of [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate?
[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate is sourced from PubChem (CID 70603833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).