5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole

C30H31Cl2N3O2 — CID 158264479

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole
SMILESCc1cn(C)c2cc(N3CCC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)ccc12
InChIInChI=1S/C30H31Cl2N3O2/c1-18-15-34(2)26-12-20(8-9-22(18)26)35-11-10-30(17-35)13-21(14-30)36-16-23-28(33-37-29(23)19-6-7-19)27-24(31)4-3-5-25(27)32/h3-5,8-9,12,15,19,21H,6-7,10-11,13-14,16-17H2,1-2H3
InChIKeyPXQBKQBUPLCDHH-UHFFFAOYSA-N
MW536.50 g/mol
LogP7.90
Rot. Bonds6

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole (PubChem CID 158264479) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole
PubChem CID158264479
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole
SMILESCc1cn(C)c2cc(N3CCC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)ccc12
InChIInChI=1S/C30H31Cl2N3O2/c1-18-15-34(2)26-12-20(8-9-22(18)26)35-11-10-30(17-35)13-21(14-30)36-16-23-28(33-37-29(23)19-6-7-19)27-24(31)4-3-5-25(27)32/h3-5,8-9,12,15,19,21H,6-7,10-11,13-14,16-17H2,1-2H3
InChIKeyPXQBKQBUPLCDHH-UHFFFAOYSA-N
XLogP7.90
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-2-carboxylic acid
CID 177376456
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octane-6-carbaldehyde
CID 130225863
methyl 5-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]pyrazine-2-carboxylate
CID 135373696
methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methylindole-3-carboxylate
CID 134400316
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole
CID 142582184
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1-methylindole-3-carboxylic acid
CID 121411169
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 24752299
3-[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]benzoic acid
CID 146364155
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 169274061
6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid
CID 155401334
3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
CID 151225404
6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
CID 142581778

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole (CID 158264479) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole is Cc1cn(C)c2cc(N3CCC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)ccc12.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole?
The InChIKey is PXQBKQBUPLCDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-18-15-34(2)26-12-20(8-9-22(18)26)35-11-10-30(17-35)13-21(14-30)36-16-23-28(33-37-29(23)19-6-7-19)27-24(31)4-3-5-25(27)32/h3-5,8-9,12,15,19,21H,6-7,10-11,13-14,16-17H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole has a molecular weight of 536.50 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 158264479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).