1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one

C20H27N3O3 — CID 54086773

IUPAC1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CC2CCCN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C20H27N3O3/c24-20(5-9-21-6-1-2-7-21)23-13-16-4-3-8-22(16)12-15-10-18-19(11-17(15)23)26-14-25-18/h10-11,16H,1-9,12-14H2
InChIKeyMRAYLIMDAMKTSJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.21
Rot. Bonds3

About 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one

1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 54086773) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
PubChem CID54086773
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCC1)N1CC2CCCN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C20H27N3O3/c24-20(5-9-21-6-1-2-7-21)23-13-16-4-3-8-22(16)12-15-10-18-19(11-17(15)23)26-14-25-18/h10-11,16H,1-9,12-14H2
InChIKeyMRAYLIMDAMKTSJ-UHFFFAOYSA-N
XLogP2.21
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one (CID 54086773) is 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one is O=C(CCN1CCCC1)N1CC2CCCN2Cc2cc3c(cc21)OCO3.
What is the InChIKey of 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MRAYLIMDAMKTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-20(5-9-21-6-1-2-7-21)23-13-16-4-3-8-22(16)12-15-10-18-19(11-17(15)23)26-14-25-18/h10-11,16H,1-9,12-14H2.
What are the key properties of 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one?
1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),10,12(16)-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 54086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).