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

C30H36N4O3 — CID 156611801

IUPAC13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCc2ccccc2)C2CC(c3nc(Cc4ccccc4)no3)CC12
InChIInChI=1S/C30H36N4O3/c35-28(16-15-22-11-5-3-6-12-22)34-18-10-2-1-9-17-31-29(36)25-20-24(21-26(25)34)30-32-27(33-37-30)19-23-13-7-4-8-14-23/h3-8,11-14,24-26H,1-2,9-10,15-21H2,(H,31,36)
InChIKeyMKNXDIXBKKRGMY-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.67
Rot. Bonds6

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

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611801) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611801
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCc2ccccc2)C2CC(c3nc(Cc4ccccc4)no3)CC12
InChIInChI=1S/C30H36N4O3/c35-28(16-15-22-11-5-3-6-12-22)34-18-10-2-1-9-17-31-29(36)25-20-24(21-26(25)34)30-32-27(33-37-30)19-23-13-7-4-8-14-23/h3-8,11-14,24-26H,1-2,9-10,15-21H2,(H,31,36)
InChIKeyMKNXDIXBKKRGMY-UHFFFAOYSA-N
XLogP4.67
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611754
(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
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611816
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611775
(1S,11R,13R)-2-(2-phenoxyacetyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200692
(1S,11R,13R)-2-(3-methoxypropanoyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200683
(1S,11R,13R)-2-(cyclobutanecarbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200675
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
13-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-(thiophene-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611792
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
(1S,11R)-10-oxo-N-(2-phenylethyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199330

Frequently Asked Questions

What is the IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611801) is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)CCc2ccccc2)C2CC(c3nc(Cc4ccccc4)no3)CC12.
What is the InChIKey of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is MKNXDIXBKKRGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c35-28(16-15-22-11-5-3-6-12-22)34-18-10-2-1-9-17-31-29(36)25-20-24(21-26(25)34)30-32-27(33-37-30)19-23-13-7-4-8-14-23/h3-8,11-14,24-26H,1-2,9-10,15-21H2,(H,31,36).
What are the key properties of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 500.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).