(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

C27H31N5O4 — CID 110200692

IUPAC(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
SMILESO=C1NCCCCCCN(C(=O)COc2ccccc2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12
InChIInChI=1S/C27H31N5O4/c33-24(18-35-21-10-4-3-5-11-21)32-14-7-2-1-6-13-29-26(34)22-15-20(16-23(22)32)27-30-25(31-36-27)19-9-8-12-28-17-19/h3-5,8-12,17,20,22-23H,1-2,6-7,13-16,18H2,(H,29,34)/t20-,22-,23+/m1/s1
InChIKeyJACNXRVRYNDLPB-MZYLBHOOSA-N
MW489.58 g/mol
LogP3.59
Rot. Bonds5

About (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

(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 (PubChem CID 110200692) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110200692
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(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
SMILESO=C1NCCCCCCN(C(=O)COc2ccccc2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12
InChIInChI=1S/C27H31N5O4/c33-24(18-35-21-10-4-3-5-11-21)32-14-7-2-1-6-13-29-26(34)22-15-20(16-23(22)32)27-30-25(31-36-27)19-9-8-12-28-17-19/h3-5,8-12,17,20,22-23H,1-2,6-7,13-16,18H2,(H,29,34)/t20-,22-,23+/m1/s1
InChIKeyJACNXRVRYNDLPB-MZYLBHOOSA-N
XLogP3.59
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611754
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
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
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCCCCCCN(C(=O)COc2ccccc2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JACNXRVRYNDLPB-MZYLBHOOSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-24(18-35-21-10-4-3-5-11-21)32-14-7-2-1-6-13-29-26(34)22-15-20(16-23(22)32)27-30-25(31-36-27)19-9-8-12-28-17-19/h3-5,8-12,17,20,22-23H,1-2,6-7,13-16,18H2,(H,29,34)/t20-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.58 g/mol, XLogP of 3.59, 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-(2-phenoxyacetyl)-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 110200692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).