(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C27H32N6O3 — CID 110200755

IUPAC(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCc2ccccc2)[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12
InChIInChI=1S/C27H32N6O3/c34-24(11-10-19-8-4-3-5-9-19)33-15-7-2-1-6-12-30-26(35)21-16-20(17-23(21)33)27-31-25(32-36-27)22-18-28-13-14-29-22/h3-5,8-9,13-14,18,20-21,23H,1-2,6-7,10-12,15-17H2,(H,30,35)/t20-,21-,23+/m1/s1
InChIKeySOELJLUPSMLQGZ-XPNTWCBSSA-N
MW488.59 g/mol
LogP3.54
Rot. Bonds5

About (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110200755) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110200755
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCc2ccccc2)[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12
InChIInChI=1S/C27H32N6O3/c34-24(11-10-19-8-4-3-5-9-19)33-15-7-2-1-6-12-30-26(35)21-16-20(17-23(21)33)27-31-25(32-36-27)22-18-28-13-14-29-22/h3-5,8-9,13-14,18,20-21,23H,1-2,6-7,10-12,15-17H2,(H,30,35)/t20-,21-,23+/m1/s1
InChIKeySOELJLUPSMLQGZ-XPNTWCBSSA-N
XLogP3.54
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110200755) is (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)CCc2ccccc2)[C@H]2C[C@H](c3nc(-c4cnccn4)no3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is SOELJLUPSMLQGZ-XPNTWCBSSA-N. The full InChI is InChI=1S/C27H32N6O3/c34-24(11-10-19-8-4-3-5-9-19)33-15-7-2-1-6-12-30-26(35)21-16-20(17-23(21)33)27-31-25(32-36-27)22-18-28-13-14-29-22/h3-5,8-9,13-14,18,20-21,23H,1-2,6-7,10-12,15-17H2,(H,30,35)/t20-,21-,23+/m1/s1.
What are the key properties of (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 488.59 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110200755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).