(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

C23H31N5O4 — CID 110200683

IUPAC(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
SMILESCOCCC(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](c3nc(-c4cccnc4)no3)C[C@@H]21
InChIInChI=1S/C23H31N5O4/c1-31-12-8-20(29)28-11-5-3-2-4-10-25-22(30)18-13-17(14-19(18)28)23-26-21(27-32-23)16-7-6-9-24-15-16/h6-7,9,15,17-19H,2-5,8,10-14H2,1H3,(H,25,30)/t17-,18-,19+/m1/s1
InChIKeyILMSHZWPFGSFDO-QRVBRYPASA-N
MW441.53 g/mol
LogP2.55
Rot. Bonds5

About (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

(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 (PubChem CID 110200683) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110200683
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name(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
SMILESCOCCC(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](c3nc(-c4cccnc4)no3)C[C@@H]21
InChIInChI=1S/C23H31N5O4/c1-31-12-8-20(29)28-11-5-3-2-4-10-25-22(30)18-13-17(14-19(18)28)23-26-21(27-32-23)16-7-6-9-24-15-16/h6-7,9,15,17-19H,2-5,8,10-14H2,1H3,(H,25,30)/t17-,18-,19+/m1/s1
InChIKeyILMSHZWPFGSFDO-QRVBRYPASA-N
XLogP2.55
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-(cyclobutanecarbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200675
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-(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-(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)-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
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611801
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
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
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
2-cyclopentyl-1-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 95110779

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCC(=O)N1CCCCCCNC(=O)[C@@H]2C[C@@H](c3nc(-c4cccnc4)no3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ILMSHZWPFGSFDO-QRVBRYPASA-N. The full InChI is InChI=1S/C23H31N5O4/c1-31-12-8-20(29)28-11-5-3-2-4-10-25-22(30)18-13-17(14-19(18)28)23-26-21(27-32-23)16-7-6-9-24-15-16/h6-7,9,15,17-19H,2-5,8,10-14H2,1H3,(H,25,30)/t17-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.53 g/mol, XLogP of 2.55, 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-methoxypropanoyl)-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 110200683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).