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

C25H31N7O3 — CID 156611844

IUPAC2-(1-ethylpyrazole-3-carbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(-c5cccnc5)no4)CC32)n1
InChIInChI=1S/C25H31N7O3/c1-2-31-13-9-20(29-31)25(34)32-12-6-4-3-5-11-27-23(33)19-14-18(15-21(19)32)24-28-22(30-35-24)17-8-7-10-26-16-17/h7-10,13,16,18-19,21H,2-6,11-12,14-15H2,1H3,(H,27,33)
InChIKeyLGZLJMAKBBQJLC-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.04
Rot. Bonds4

About 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

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 (PubChem CID 156611844) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1-ethylpyrazole-3-carbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611844
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-(1-ethylpyrazole-3-carbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(-c5cccnc5)no4)CC32)n1
InChIInChI=1S/C25H31N7O3/c1-2-31-13-9-20(29-31)25(34)32-12-6-4-3-5-11-27-23(33)19-14-18(15-21(19)32)24-28-22(30-35-24)17-8-7-10-26-16-17/h7-10,13,16,18-19,21H,2-6,11-12,14-15H2,1H3,(H,27,33)
InChIKeyLGZLJMAKBBQJLC-UHFFFAOYSA-N
XLogP3.04
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-(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-(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)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200726
2-(3-methoxyphenyl)sulfonyl-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611867
(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-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611754
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
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200546
N-propyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 171141508
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ccc(C(=O)N2CCCCCCNC(=O)C3CC(c4nc(-c5cccnc5)no4)CC32)n1.
What is the InChIKey of 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?
The InChIKey is LGZLJMAKBBQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-2-31-13-9-20(29-31)25(34)32-12-6-4-3-5-11-27-23(33)19-14-18(15-21(19)32)24-28-22(30-35-24)17-8-7-10-26-16-17/h7-10,13,16,18-19,21H,2-6,11-12,14-15H2,1H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 477.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156611844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).