(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen

C28H31N5O2 — CID 157466254

IUPAC(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen
SMILESCn1cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3CN4C(=O)NC3CC3c3ccccc3)n2)c2ccccc21.[H][H]
InChIInChI=1S/C28H29N5O2.H2/c1-32-16-23(20-9-5-6-10-25(20)32)26-30-27(35-31-26)22-13-19-12-11-18(22)15-33(19)28(34)29-24-14-21(24)17-7-3-2-4-8-17;/h2-10,16,18-19,21-22,24H,11-15H2,1H3,(H,29,34);1H/t18-,19+,21?,22+,24?;/m0./s1
InChIKeyBUNAQWMBVSRYOO-MFQVFYAHSA-N
MW469.59 g/mol
LogP5.31
Rot. Bonds4

About (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen

(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen (PubChem CID 157466254) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen
PubChem CID157466254
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen
SMILESCn1cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3CN4C(=O)NC3CC3c3ccccc3)n2)c2ccccc21.[H][H]
InChIInChI=1S/C28H29N5O2.H2/c1-32-16-23(20-9-5-6-10-25(20)32)26-30-27(35-31-26)22-13-19-12-11-18(22)15-33(19)28(34)29-24-14-21(24)17-7-3-2-4-8-17;/h2-10,16,18-19,21-22,24H,11-15H2,1H3,(H,29,34);1H/t18-,19+,21?,22+,24?;/m0./s1
InChIKeyBUNAQWMBVSRYOO-MFQVFYAHSA-N
XLogP5.31
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

1-[(3R)-4-methyl-3-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-3-(2-phenylcyclopropyl)urea
CID 70802372
5-[(1R,6S)-2-azabicyclo[2.2.2]octan-6-yl]-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 57069743
3-(1-methylindol-3-yl)-5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 14810796
5-(1-butylpiperidin-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 18987407
(1-methylindol-3-yl)-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]methanone
CID 155806220
(1-methylindol-3-yl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 96580779
3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 18987424
2-[3-(1-octylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 131965195
2-[3-(1-undecylindol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121257008
3-hydroxy-1-methyl-2-oxo-N-[(1S,2R)-2-phenylcyclopropyl]quinoline-4-carboxamide
CID 90355740
(2R,4R)-4-hydroxy-1-[(2-phenylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79000486
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen?
The IUPAC name of (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen (CID 157466254) is (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen?
The canonical SMILES for (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen is Cn1cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3CN4C(=O)NC3CC3c3ccccc3)n2)c2ccccc21.[H][H].
What is the InChIKey of (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen?
The InChIKey is BUNAQWMBVSRYOO-MFQVFYAHSA-N. The full InChI is InChI=1S/C28H29N5O2.H2/c1-32-16-23(20-9-5-6-10-25(20)32)26-30-27(35-31-26)22-13-19-12-11-18(22)15-33(19)28(34)29-24-14-21(24)17-7-3-2-4-8-17;/h2-10,16,18-19,21-22,24H,11-15H2,1H3,(H,29,34);1H/t18-,19+,21?,22+,24?;/m0./s1.
What are the key properties of (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen?
(1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen has a molecular weight of 469.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-[3-(1-methylindol-3-yl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylcyclopropyl)-2-azabicyclo[2.2.2]octane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 157466254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).