5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one

C26H21NO3 — CID 10548727

IUPAC5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
SMILESO=c1oc2c(c(N3CCCC3)c1-c1ccccc1)COc1c-2ccc2ccccc12
InChIInChI=1S/C26H21NO3/c28-26-22(18-9-2-1-3-10-18)23(27-14-6-7-15-27)21-16-29-24-19-11-5-4-8-17(19)12-13-20(24)25(21)30-26/h1-5,8-13H,6-7,14-16H2
InChIKeyZQQQVOHGCAOKJC-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.62
Rot. Bonds2

About 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one

5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one (PubChem CID 10548727) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one.

Molecular Properties

Compound Name5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
PubChem CID10548727
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
SMILESO=c1oc2c(c(N3CCCC3)c1-c1ccccc1)COc1c-2ccc2ccccc12
InChIInChI=1S/C26H21NO3/c28-26-22(18-9-2-1-3-10-18)23(27-14-6-7-15-27)21-16-29-24-19-11-5-4-8-17(19)12-13-20(24)25(21)30-26/h1-5,8-13H,6-7,14-16H2
InChIKeyZQQQVOHGCAOKJC-UHFFFAOYSA-N
XLogP5.62
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The IUPAC name of 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one (CID 10548727) is 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one.
What is the SMILES notation for 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The canonical SMILES for 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one is O=c1oc2c(c(N3CCCC3)c1-c1ccccc1)COc1c-2ccc2ccccc12.
What is the InChIKey of 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The InChIKey is ZQQQVOHGCAOKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c28-26-22(18-9-2-1-3-10-18)23(27-14-6-7-15-27)21-16-29-24-19-11-5-4-8-17(19)12-13-20(24)25(21)30-26/h1-5,8-13H,6-7,14-16H2.
What are the key properties of 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one has a molecular weight of 395.46 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-pyrrolidin-1-yl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one is sourced from PubChem (CID 10548727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).