6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid

C33H31Cl2N3O4 — CID 165146958

IUPAC6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(COC3CC4CCC(C3)N4Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)n1
InChIInChI=1S/C33H31Cl2N3O4/c34-26-3-1-4-27(35)30(26)31-25(32(42-37-31)21-11-12-21)17-38-22-13-14-23(38)16-24(15-22)41-18-19-7-9-20(10-8-19)28-5-2-6-29(36-28)33(39)40/h1-10,21-24H,11-18H2,(H,39,40)
InChIKeyTZGKOEJLBGBYQH-UHFFFAOYSA-N
MW604.53 g/mol
LogP8.00
Rot. Bonds9

About 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid

6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 165146958) has the molecular formula C33H31Cl2N3O4 and a molecular weight of 604.53 g/mol. Its IUPAC name is 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID165146958
Molecular FormulaC33H31Cl2N3O4
Molecular Weight604.53 g/mol
Exact Mass603.17
IUPAC Name6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(COC3CC4CCC(C3)N4Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)n1
InChIInChI=1S/C33H31Cl2N3O4/c34-26-3-1-4-27(35)30(26)31-25(32(42-37-31)21-11-12-21)17-38-22-13-14-23(38)16-24(15-22)41-18-19-7-9-20(10-8-19)28-5-2-6-29(36-28)33(39)40/h1-10,21-24H,11-18H2,(H,39,40)
InChIKeyTZGKOEJLBGBYQH-UHFFFAOYSA-N
XLogP8.00
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
CID 155227362
2-chloro-4-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 154662848
6-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]naphthalene-2-carboxylic acid
CID 165146941
6-[[3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carbonyl]amino]pyridine-2-carboxylic acid
CID 146364255
6-[5-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylic acid
CID 155040740
5-[5-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]thiophene-3-carboxylic acid
CID 155040621
5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
CID 166876532
3-[3-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)benzoic acid
CID 153391035
4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
CID 171357167
3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid
CID 154662851
4-[[(1S,5R)-8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 155227413
3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 166996982

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid (CID 165146958) is 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc(COC3CC4CCC(C3)N4Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)n1.
What is the InChIKey of 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is TZGKOEJLBGBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O4/c34-26-3-1-4-27(35)30(26)31-25(32(42-37-31)21-11-12-21)17-38-22-13-14-23(38)16-24(15-22)41-18-19-7-9-20(10-8-19)28-5-2-6-29(36-28)33(39)40/h1-10,21-24H,11-18H2,(H,39,40).
What are the key properties of 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid?
6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 604.53 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 165146958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).