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

C27H34N6O3 — CID 156611816

IUPAC13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)n(C)n1
InChIInChI=1S/C27H34N6O3/c1-18-14-23(32(2)30-18)27(35)33-13-9-4-3-8-12-28-25(34)21-16-20(17-22(21)33)26-29-24(31-36-26)15-19-10-6-5-7-11-19/h5-7,10-11,14,20-22H,3-4,8-9,12-13,15-17H2,1-2H3,(H,28,34)
InChIKeyYARJCAMUWKRHIP-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.40
Rot. Bonds4

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

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611816) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611816
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)n(C)n1
InChIInChI=1S/C27H34N6O3/c1-18-14-23(32(2)30-18)27(35)33-13-9-4-3-8-12-28-25(34)21-16-20(17-22(21)33)26-29-24(31-36-26)15-19-10-6-5-7-11-19/h5-7,10-11,14,20-22H,3-4,8-9,12-13,15-17H2,1-2H3,(H,28,34)
InChIKeyYARJCAMUWKRHIP-UHFFFAOYSA-N
XLogP3.40
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611801
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-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200755
2-(1-ethylpyrazole-3-carbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611844
(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
(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
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
(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
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199288
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950

Frequently Asked Questions

What is the IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 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) is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-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-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1cc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(Cc5ccccc5)no4)CC32)n(C)n1.
What is the InChIKey of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is YARJCAMUWKRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-18-14-23(32(2)30-18)27(35)33-13-9-4-3-8-12-28-25(34)21-16-20(17-22(21)33)26-29-24(31-36-26)15-19-10-6-5-7-11-19/h5-7,10-11,14,20-22H,3-4,8-9,12-13,15-17H2,1-2H3,(H,28,34).
What are the key properties of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 490.61 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).